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

C30H29N3O4S2 — CID 54083715

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

benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54083715) has the molecular formula C30H29N3O4S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54083715
• Molecular Formula: C30H29N3O4S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.16
• IUPAC Name: benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(N3CCCC3)CS[C@@H]12
• InChI: InChI=1S/C30H29N3O4S2/c34-24(18-22-14-9-17-38-22)31-25-28(35)33-26(23(19-39-29(25)33)32-15-7-8-16-32)30(36)37-27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-6,9-14,17,25,27,29H,7-8,15-16,18-19H2,(H,31,34)/t25?,29-/m0/s1
• InChIKey: MOXQGYJZWQYUNK-QFCCLOIZSA-N
• XLogP: 4.33
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54083715) is benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-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)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(N3CCCC3)CS[C@@H]12.

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

The InChIKey is MOXQGYJZWQYUNK-QFCCLOIZSA-N. The full InChI is InChI=1S/C30H29N3O4S2/c34-24(18-22-14-9-17-38-22)31-25-28(35)33-26(23(19-39-29(25)33)32-15-7-8-16-32)30(36)37-27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-6,9-14,17,25,27,29H,7-8,15-16,18-19H2,(H,31,34)/t25?,29-/m0/s1.

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

benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54083715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).