benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H29ClN4O5S — CID 54557997

About benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54557997) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54557997
• Molecular Formula: C27H29ClN4O5S
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.15
• IUPAC Name: benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCNC(=O)N(C)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)CCl)[C@@H]2SC1
• InChI: InChI=1S/C27H29ClN4O5S/c1-3-14-29-27(36)31(2)19-16-38-25-21(30-20(33)15-28)24(34)32(25)22(19)26(35)37-23(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,21,23,25H,3,14-16H2,1-2H3,(H,29,36)(H,30,33)/t21?,25-/m0/s1
• InChIKey: ZONFJVCFTFUENH-QBGQUKIHSA-N
• XLogP: 3.22
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54557997) is benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCNC(=O)N(C)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)CCl)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZONFJVCFTFUENH-QBGQUKIHSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-3-14-29-27(36)31(2)19-16-38-25-21(30-20(33)15-28)24(34)32(25)22(19)26(35)37-23(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,21,23,25H,3,14-16H2,1-2H3,(H,29,36)(H,30,33)/t21?,25-/m0/s1.

What are the key properties of benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 557.07 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[(2-chloroacetyl)amino]-3-[methyl(propylcarbamoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54557997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).