benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H27ClN2O5S — CID 70532825

About benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70532825) has the molecular formula C30H27ClN2O5S and a molecular weight of 563.08 g/mol. Its IUPAC name is benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70532825
• Molecular Formula: C30H27ClN2O5S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.13
• IUPAC Name: benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@H]1S[C@H]2[C@@H](NC(=O)Cc3ccc(Cl)cc3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1C
• InChI: InChI=1S/C30H27ClN2O5S/c1-18-25(29(36)38-26(20-9-5-3-6-10-20)21-11-7-4-8-12-21)33-27(35)24(28(33)39-30(18)37-2)32-23(34)17-19-13-15-22(31)16-14-19/h3-16,24,26,28,30H,17H2,1-2H3,(H,32,34)/t24-,28-,30-/m0/s1
• InChIKey: GHMVYKBAWHWLKZ-GVTDLTHXSA-N
• XLogP: 4.86
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70532825) is benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@H]1S[C@H]2[C@@H](NC(=O)Cc3ccc(Cl)cc3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1C.

What is the InChIKey of benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GHMVYKBAWHWLKZ-GVTDLTHXSA-N. The full InChI is InChI=1S/C30H27ClN2O5S/c1-18-25(29(36)38-26(20-9-5-3-6-10-20)21-11-7-4-8-12-21)33-27(35)24(28(33)39-30(18)37-2)32-23(34)17-19-13-15-22(31)16-14-19/h3-16,24,26,28,30H,17H2,1-2H3,(H,32,34)/t24-,28-,30-/m0/s1.

What are the key properties of benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 563.08 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70532825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).