2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid

C43H42N10O11S4 — CID 56612527

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

2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid (PubChem CID 56612527) has the molecular formula C43H42N10O11S4 and a molecular weight of 1003.14 g/mol. Its IUPAC name is 2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid
• PubChem CID: 56612527
• Molecular Formula: C43H42N10O11S4
• Molecular Weight: 1003.14 g/mol
• Exact Mass: 1002.19
• IUPAC Name: 2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)c([C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)C(NC(=O)C(NC(=O)N4CCN(S(C)(=O)=O)C4=O)c4ccc(N)cc4)S[C@@H]23)c1
• InChI: InChI=1S/C43H42N10O11S4/c1-24-14-19-31(68(61,62)63)29(22-24)32-38(55)53-34(40(56)64-35(26-10-6-4-7-11-26)27-12-8-5-9-13-27)30(23-65-42-47-48-49-50(42)2)37(66-39(32)53)46-36(54)33(25-15-17-28(44)18-16-25)45-41(57)51-20-21-52(43(51)58)67(3,59)60/h4-19,22,32-33,35,37,39H,20-21,23,44H2,1-3H3,(H,45,57)(H,46,54)(H,61,62,63)/t32-,33?,37?,39+/m1/s1
• InChIKey: RQROWELUOGNUQS-MXOYAGEYSA-N
• XLogP: 3.32
• TPSA: 286.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.14
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid (CID 56612527) is 2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid.

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

The canonical SMILES for 2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c([C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4C)C(NC(=O)C(NC(=O)N4CCN(S(C)(=O)=O)C4=O)c4ccc(N)cc4)S[C@@H]23)c1.

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

The InChIKey is RQROWELUOGNUQS-MXOYAGEYSA-N. The full InChI is InChI=1S/C43H42N10O11S4/c1-24-14-19-31(68(61,62)63)29(22-24)32-38(55)53-34(40(56)64-35(26-10-6-4-7-11-26)27-12-8-5-9-13-27)30(23-65-42-47-48-49-50(42)2)37(66-39(32)53)46-36(54)33(25-15-17-28(44)18-16-25)45-41(57)51-20-21-52(43(51)58)67(3,59)60/h4-19,22,32-33,35,37,39H,20-21,23,44H2,1-3H3,(H,45,57)(H,46,54)(H,61,62,63)/t32-,33?,37?,39+/m1/s1.

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

2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid has a molecular weight of 1003.14 g/mol, XLogP of 3.32, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,7R)-4-[[2-(4-aminophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-benzhydryloxycarbonyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 56612527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).