(6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C36H36N6O14S — CID 88652144

About (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88652144) has the molecular formula C36H36N6O14S and a molecular weight of 808.78 g/mol. Its IUPAC name is (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88652144
• Molecular Formula: C36H36N6O14S
• Molecular Weight: 808.78 g/mol
• Exact Mass: 808.20
• IUPAC Name: (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)O)=C(C(OC(C)=O)c4ccc(OC(C)=O)c(OC(C)=O)c4)CS[C@@H]32)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C36H36N6O14S/c1-5-40-13-14-41(31(49)30(40)48)35(53)38-26(21-9-7-6-8-10-21)29(47)39-36(37-17-43)33(52)42-27(32(50)51)23(16-57-34(36)42)28(56-20(4)46)22-11-12-24(54-18(2)44)25(15-22)55-19(3)45/h6-12,15,17,26,28,34H,5,13-14,16H2,1-4H3,(H,37,43)(H,38,53)(H,39,47)(H,50,51)/t26-,28?,34-,36-/m1/s1
• InChIKey: DNHOVMUUWURYGG-HPKKPNINSA-N
• XLogP: 0.10
• TPSA: 264.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.78
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88652144) is (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)O)=C(C(OC(C)=O)c4ccc(OC(C)=O)c(OC(C)=O)c4)CS[C@@H]32)c2ccccc2)C(=O)C1=O.

What is the InChIKey of (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DNHOVMUUWURYGG-HPKKPNINSA-N. The full InChI is InChI=1S/C36H36N6O14S/c1-5-40-13-14-41(31(49)30(40)48)35(53)38-26(21-9-7-6-8-10-21)29(47)39-36(37-17-43)33(52)42-27(32(50)51)23(16-57-34(36)42)28(56-20(4)46)22-11-12-24(54-18(2)44)25(15-22)55-19(3)45/h6-12,15,17,26,28,34H,5,13-14,16H2,1-4H3,(H,37,43)(H,38,53)(H,39,47)(H,50,51)/t26-,28?,34-,36-/m1/s1.

What are the key properties of (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 808.78 g/mol, XLogP of 0.10, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[acetyloxy-(3,4-diacetyloxyphenyl)methyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88652144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).