(6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H26ClN7O9S3 — CID 150476560

About (6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 150476560) has the molecular formula C27H26ClN7O9S3 and a molecular weight of 724.20 g/mol. Its IUPAC name is (6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 150476560
• Molecular Formula: C27H26ClN7O9S3
• Molecular Weight: 724.20 g/mol
• Exact Mass: 723.06
• IUPAC Name: (6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@H]23)c2ccc(OC(C)=O)c(Cl)c2)C(=O)C1=O
• InChI: InChI=1S/C27H26ClN7O9S3/c1-3-33-6-7-34(23(40)22(33)39)26(43)31-17(13-4-5-16(15(28)8-13)44-12(2)36)20(37)30-18-21(38)35-19(25(41)42)14(9-45-24(18)35)10-46-27-32-29-11-47-27/h4-5,8,11,17-18,24H,3,6-7,9-10H2,1-2H3,(H,30,37)(H,31,43)(H,41,42)/t17-,18?,24-/m1/s1
• InChIKey: HSXROZOWPORDHR-UOZFTJLZSA-N
• XLogP: 1.09
• TPSA: 208.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.20
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 150476560) is (6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)N[C@@H](C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CS[C@H]23)c2ccc(OC(C)=O)c(Cl)c2)C(=O)C1=O.

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

The InChIKey is HSXROZOWPORDHR-UOZFTJLZSA-N. The full InChI is InChI=1S/C27H26ClN7O9S3/c1-3-33-6-7-34(23(40)22(33)39)26(43)31-17(13-4-5-16(15(28)8-13)44-12(2)36)20(37)30-18-21(38)35-19(25(41)42)14(9-45-24(18)35)10-46-27-32-29-11-47-27/h4-5,8,11,17-18,24H,3,6-7,9-10H2,1-2H3,(H,30,37)(H,31,43)(H,41,42)/t17-,18?,24-/m1/s1.

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

(6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 724.20 g/mol, XLogP of 1.09, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2R)-2-(4-acetyloxy-3-chlorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 150476560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).