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Orb2813737

CAS 2120397-85-3Formula C96H129N21O20Molar mass 1,897.22 g/mol
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Orb2813737 chemical structure, C96H129N21O20, CAS 2120397-85-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
2120397-85-3
Formula
C96H129N21O20
Molar mass
1,897.22 g/mol
HS code
293399
Category
Peptides

What is Orb2813737?

Plain description, key identifiers and synonyms

Orb2813737 is a chemical substance with the molecular formula C96H129N21O20 and a molar mass of 1,897.22 g/mol. Its CAS registry number is 2120397-85-3. The IUPAC name is (2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid
CAS number
2120397-85-3
Molecular formula
C96H129N21O20
UNII
SR717JCM7M
InChIKey
FNQVICDIQNFNHD-NOQIVBDNSA-N
InChI
InChI=1S/C96H129N21O20/c1-52(2)41-71(85(126)110-74(46-59-49-103-66-31-17-14-28-62(59)66)88(129)106-69(36-37-79(121)122)84(125)105-68(34-21-39-101-96(99)100)83(124)107-70(95(136)137)33-19-20-38-97)111-92(133)81(55(6)120)116-90(131)77(51-118)114-91(132)78-35-22-40-117(78)94(135)76(42-53(3)4)113-87(128)72(43-56-23-9-7-10-24-56)109-86(127)73(44-57-25-11-8-12-26-57)112-93(134)80(54(5)119)115-89(130)75(47-60-50-104-67-32-18-15-29-63(60)67)108-82(123)64(98)45-58-48-102-65-30-16-13-27-61(58)65/h7-18,23-32,48-50,52-55,64,68-78,80-81,102-104,118-120H,19-22,33-47,51,97-98H2,1-6H3,(H,105,125)(H,106,129)(H,107,124)(H,108,123)(H,109,127)(H,110,126)(H,111,133)(H,112,134)(H,113,128)(H,114,132)(H,115,130)(H,116,131)(H,121,122)(H,136,137)(H4,99,100,101)/t54-,55-,64+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,80+,81+/m0/s1
Canonical SMILES
CC(C)CC(NC(=O)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(C)O)C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)O
Isomeric SMILES
C[C@@H]([C@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N3CCC[C@@H]3C(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)O)NC(=O)[C@@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@@H](CC8=CNC9=CC=CC=C98)N)O

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
1,897.22 g/molcalc.
Exact mass
1,895.9723 Dacalc.
LogP (octanol/water)
-0.03calc.
Topological polar surface area
666.1 Ųcalc.
Hydrogen bond donors
25calc.
Hydrogen bond acceptors
21calc.
Rotatable bonds
54calc.
Heavy atoms
137calc.
Rings
9calc.
Aromatic rings
8calc.
Fraction sp3 carbons
0.46calc.
Formal charge
0calc.
Stereocentres
16calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12

O=C(CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12

9 rings, 88 atoms.

1 other chemical share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Orb2813737 suppliers

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Orb2813737 price

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Orb2813737 is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb2813737 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb2813737, based on the data on this page

What is Orb2813737?

Orb2813737 is a chemical substance with the molecular formula C96H129N21O20 and a molar mass of 1,897.22 g/mol. Its CAS registry number is 2120397-85-3.

What is the CAS number of Orb2813737?

The CAS registry number of Orb2813737 is 2120397-85-3.

What is the molecular formula and weight of Orb2813737?

The molecular formula of Orb2813737 is C96H129N21O20 and its molar mass is 1,897.22 g/mol.

Is Orb2813737 hazardous?

No GHS hazard classification for Orb2813737 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Orb2813737?

Orb2813737 is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb2813737?

Post a free request on CompoundList and suppliers of Orb2813737 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb2813737?

Suppliers quote Orb2813737 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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