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Screening compounds

PD-135666

Also known as (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid, PD 135666, (3S)-3-(((2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl)amino)-4-phenylbutanoic acid

CAS 134557-41-8Formula C33H39N3O5Molar mass 557.69 g/mol
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PD-135666 chemical structure, C33H39N3O5, CAS 134557-41-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
134557-41-8
Formula
C33H39N3O5
Molar mass
557.69 g/mol
HS code
293399
Category
Screening compounds

What is PD-135666?

Plain description, key identifiers and synonyms

PD-135666 is a chemical substance with the molecular formula C33H39N3O5 and a molar mass of 557.69 g/mol. Its CAS registry number is 134557-41-8. The IUPAC name is (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid
CAS number
134557-41-8
Molecular formula
C33H39N3O5
InChIKey
PGOLWKTUHWHYJS-SFMDGOMNSA-N
InChI
InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33+/m0/s1
Canonical SMILES
CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(CC(=O)O)Cc1ccccc1
Isomeric SMILES
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@@H](CC3=CC=CC=C3)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6

Synonyms

  • (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid
  • PD 135666
  • (3S)-3-(((2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl)amino)-4-phenylbutanoic acid
  • PDSP1_000922
  • PDSP2_000908
  • (S)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-4-phenyl-butyric acid
  • 3-[2-(2-Adamantan-2-yl-acetylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-4-phenyl-butyric acid(PD 135666)

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
557.69 g/molcalc.
Exact mass
557.289 Dacalc.
LogP (octanol/water)
5.22calc.
Topological polar surface area
120.5 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
10calc.
Heavy atoms
41calc.
Rings
7calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.49calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Fails (2 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(NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OC1C2CC3CC(C2)CC1C3

O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1)OC1C2CC3CC(C2)CC1C3

7 rings, 36 atoms.

7 other chemicals 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.

PD-135666 suppliers

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PD-135666 price

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Uses and applications

What the substance is used for, by industry and function

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 PD-135666 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 PD-135666 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about PD-135666, based on the data on this page

What is PD-135666?

PD-135666 is a chemical substance with the molecular formula C33H39N3O5 and a molar mass of 557.69 g/mol. Its CAS registry number is 134557-41-8. The IUPAC name is (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid.

What is the CAS number of PD-135666?

The CAS registry number of PD-135666 is 134557-41-8.

What is the molecular formula and weight of PD-135666?

The molecular formula of PD-135666 is C33H39N3O5 and its molar mass is 557.69 g/mol.

What is PD-135666 used for?

Known uses and roles of PD-135666 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is PD-135666 hazardous?

No GHS hazard classification for PD-135666 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 PD-135666?

PD-135666 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 PD-135666?

Post a free request on CompoundList and suppliers of PD-135666 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of PD-135666?

Suppliers quote PD-135666 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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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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