(6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C35H35N3O7S — CID 67859848

About (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67859848) has the molecular formula C35H35N3O7S and a molecular weight of 641.75 g/mol. Its IUPAC name is (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67859848
• Molecular Formula: C35H35N3O7S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.22
• IUPAC Name: (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C=CC1(C(=O)O)CS[C@@H]2C(NC(=O)CCCC(NC(=O)c3ccccc3)C(=O)OC(c3ccccc3)c3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C35H35N3O7S/c1-2-35(34(43)44)21-38-31(41)28(32(38)46-22-35)37-27(39)20-12-19-26(36-30(40)25-17-10-5-11-18-25)33(42)45-29(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h2-11,13-18,26,28-29,32H,1,12,19-22H2,(H,36,40)(H,37,39)(H,43,44)/t26?,28?,32-,35?/m1/s1
• InChIKey: RBEHFZMLIGHJET-YCZCTXLWSA-N
• XLogP: 3.94
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67859848) is (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C=CC1(C(=O)O)CS[C@@H]2C(NC(=O)CCCC(NC(=O)c3ccccc3)C(=O)OC(c3ccccc3)c3ccccc3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is RBEHFZMLIGHJET-YCZCTXLWSA-N. The full InChI is InChI=1S/C35H35N3O7S/c1-2-35(34(43)44)21-38-31(41)28(32(38)46-22-35)37-27(39)20-12-19-26(36-30(40)25-17-10-5-11-18-25)33(42)45-29(23-13-6-3-7-14-23)24-15-8-4-9-16-24/h2-11,13-18,26,28-29,32H,1,12,19-22H2,(H,36,40)(H,37,39)(H,43,44)/t26?,28?,32-,35?/m1/s1.

What are the key properties of (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 641.75 g/mol, XLogP of 3.94, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(5-benzamido-6-benzhydryloxy-6-oxohexanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67859848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).