benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid

C45H46N6O12S2 — CID 88719413

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

benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 88719413) has the molecular formula C45H46N6O12S2 and a molecular weight of 927.03 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
• PubChem CID: 88719413
• Molecular Formula: C45H46N6O12S2
• Molecular Weight: 927.03 g/mol
• Exact Mass: 926.26
• IUPAC Name: benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid
• SMILES: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(COC(C)=O)CS[C@@H]23)c2ccc(N)cc2)C(=O)C1=O.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C38H38N6O9S.C7H8O3S/c1-3-42-18-19-43(35(49)34(42)48)38(51)41-28(23-14-16-27(39)17-15-23)32(46)40-29-33(47)44-30(26(20-52-22(2)45)21-54-36(29)44)37(50)53-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-6-2-4-7(5-3-6)11(8,9)10/h4-17,28-29,31,36H,3,18-21,39H2,1-2H3,(H,40,46)(H,41,51);2-5H,1H3,(H,8,9,10)/t28-,29-,36+;/m1./s1
• InChIKey: ICKCKOWAZSALPL-GPNLJMDVSA-N
• XLogP: 3.50
• TPSA: 252.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.03
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid?

The IUPAC name of benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid (CID 88719413) is benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid.

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

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

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

The InChIKey is ICKCKOWAZSALPL-GPNLJMDVSA-N. The full InChI is InChI=1S/C38H38N6O9S.C7H8O3S/c1-3-42-18-19-43(35(49)34(42)48)38(51)41-28(23-14-16-27(39)17-15-23)32(46)40-29-33(47)44-30(26(20-52-22(2)45)21-54-36(29)44)37(50)53-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-6-2-4-7(5-3-6)11(8,9)10/h4-17,28-29,31,36H,3,18-21,39H2,1-2H3,(H,40,46)(H,41,51);2-5H,1H3,(H,8,9,10)/t28-,29-,36+;/m1./s1.

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

benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 927.03 g/mol, XLogP of 3.50, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88719413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).