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Heterocyclic building blocks

Combipenix

Also known as Diamplicil, Totocillin, HI 56

CAS 51004-51-4Formula C35H36Cl2N6O9S2Molar mass 819.75 g/mol
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Combipenix chemical structure, C35H36Cl2N6O9S2, CAS 51004-51-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
51004-51-4
Formula
C35H36Cl2N6O9S2
Molar mass
819.75 g/mol
HS code
294110
Category
Heterocyclic building blocks

What is Combipenix?

Plain description, key identifiers and synonyms

Combipenix is a chemical substance with the molecular formula C35H36Cl2N6O9S2 and a molar mass of 819.75 g/mol. Its CAS registry number is 51004-51-4. The IUPAC name is (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS number
51004-51-4 CAS number cross-checked
Molecular formula
C35H36Cl2N6O9S2
InChIKey
OUCSAWQVCBFKBN-TWZKVBNYSA-N
InChI
InChI=1S/C19H17Cl2N3O5S.C16H19N3O4S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t13-,14+,17-;9-,10-,11+,14-/m11/s1
Canonical SMILES
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O.Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
Isomeric SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C

Synonyms

  • Diamplicil
  • Totocillin
  • HI 56

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
819.75 g/molcalc.
Exact mass
818.1362 Dacalc.
LogP (octanol/water)
3.52calc.
Topological polar surface area
225.5 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
8calc.
Heavy atoms
54calc.
Rings
7calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.4calc.
Formal charge
0calc.
Stereocentres
7calc.
Components
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(NC1C(=O)N2CCSC12)c1conc1-c1ccccc1

O=C(NC1C(=O)N2CCSC12)c1conc1-c1ccccc1

4 rings, 22 atoms.

48 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.

Combipenix suppliers

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Combipenix price

Indicative price range per kg from live supplier offers

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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 Combipenix is traded under.

HS 2941.10Indicative HS code

Penicillins and their derivatives with a penicillanic acid structure, salts thereof

World exports in 2024
$1.66B
−2.5% vs 2023, imports $1.63B
2019 to 2024
Top exporters
  1. China56.8%
  2. Spain13.1%
  3. India * partner reported7.7%
Top importers
  1. India * partner reported16.4%
  2. Austria9.3%
  3. Brazil5.4%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Combipenix?

Combipenix is a chemical substance with the molecular formula C35H36Cl2N6O9S2 and a molar mass of 819.75 g/mol. Its CAS registry number is 51004-51-4.

What is the CAS number of Combipenix?

The CAS registry number of Combipenix is 51004-51-4.

What is the molecular formula and weight of Combipenix?

The molecular formula of Combipenix is C35H36Cl2N6O9S2 and its molar mass is 819.75 g/mol.

What is Combipenix used for?

Known uses and roles of Combipenix include building blocks in research and laboratory.

Is Combipenix hazardous?

No GHS hazard classification for Combipenix 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 Combipenix?

Combipenix is usually classified under HS code 294110 (Penicillins and their derivatives with a penicillanic acid structure, salts thereof). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Combipenix?

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

What is the price of Combipenix?

Suppliers quote Combipenix 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

Practical guides that help when you source, ship or handle Combipenix

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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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