[(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid

C45H46N10O11S3 — CID 88788763

About [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid

[(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid (PubChem CID 88788763) has the molecular formula C45H46N10O11S3 and a molecular weight of 999.12 g/mol. Its IUPAC name is [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid
• PubChem CID: 88788763
• Molecular Formula: C45H46N10O11S3
• Molecular Weight: 999.12 g/mol
• Exact Mass: 998.25
• IUPAC Name: [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid
• SMILES: CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3C(OC(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(N)cc2)C(=O)C1=O.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C38H38N10O8S2.C7H8O3S/c1-3-46-18-19-47(33(52)32(46)51)36(53)41-27(22-14-16-26(39)17-15-22)30(49)40-28-31(50)48-34(25(20-57-35(28)48)21-58-37-42-43-44-45(37)2)56-38(54)55-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24;1-6-2-4-7(5-3-6)11(8,9)10/h4-17,27-29,35H,3,18-21,39H2,1-2H3,(H,40,49)(H,41,53);2-5H,1H3,(H,8,9,10)/t27-,28+,35-;/m0./s1
• InChIKey: AAQWOOILNBHOOG-MOJBUBJQSA-N
• XLogP: 3.82
• TPSA: 278.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.12
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid?

The IUPAC name of [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid (CID 88788763) is [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid.

What is the SMILES notation for [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid?

The canonical SMILES for [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid is CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3C(OC(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(N)cc2)C(=O)C1=O.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid?

The InChIKey is AAQWOOILNBHOOG-MOJBUBJQSA-N. The full InChI is InChI=1S/C38H38N10O8S2.C7H8O3S/c1-3-46-18-19-47(33(52)32(46)51)36(53)41-27(22-14-16-26(39)17-15-22)30(49)40-28-31(50)48-34(25(20-57-35(28)48)21-58-37-42-43-44-45(37)2)56-38(54)55-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24;1-6-2-4-7(5-3-6)11(8,9)10/h4-17,27-29,35H,3,18-21,39H2,1-2H3,(H,40,49)(H,41,53);2-5H,1H3,(H,8,9,10)/t27-,28+,35-;/m0./s1.

What are the key properties of [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid?

[(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid has a molecular weight of 999.12 g/mol, XLogP of 3.82, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7R)-7-[[(2S)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] benzhydryl carbonate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88788763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).