benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H25N3O6S2 — CID 54336506

About benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54336506) has the molecular formula C28H25N3O6S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54336506
• Molecular Formula: C28H25N3O6S2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.12
• IUPAC Name: benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)NC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1
• InChI: InChI=1S/C28H25N3O6S2/c1-36-28(35)29-20-16-39-26-22(30-21(32)15-19-13-8-14-38-19)25(33)31(26)23(20)27(34)37-24(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,22,24,26H,15-16H2,1H3,(H,29,35)(H,30,32)/t22?,26-/m0/s1
• InChIKey: TVVVPBORESLPKS-XGCAABAXSA-N
• XLogP: 3.59
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54336506) is benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)NC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1.

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

The InChIKey is TVVVPBORESLPKS-XGCAABAXSA-N. The full InChI is InChI=1S/C28H25N3O6S2/c1-36-28(35)29-20-16-39-26-22(30-21(32)15-19-13-8-14-38-19)25(33)31(26)23(20)27(34)37-24(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,22,24,26H,15-16H2,1H3,(H,29,35)(H,30,32)/t22?,26-/m0/s1.

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

benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54336506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).