benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H28N2O7S2 — CID 70565512

About benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70565512) has the molecular formula C31H28N2O7S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70565512
• Molecular Formula: C31H28N2O7S2
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.13
• IUPAC Name: benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)CSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S(=O)C1
• InChI: InChI=1S/C31H28N2O7S2/c1-39-25(35)18-41-23-19-42(38)30-26(32-24(34)17-20-11-5-2-6-12-20)29(36)33(30)27(23)31(37)40-28(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,26,28,30H,17-19H2,1H3,(H,32,34)/t26-,30-,42?/m1/s1
• InChIKey: NQQIYXGVVTUHAE-ZPCAGIKNSA-N
• XLogP: 3.10
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70565512) is benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)CSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S(=O)C1.

What is the InChIKey of benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NQQIYXGVVTUHAE-ZPCAGIKNSA-N. The full InChI is InChI=1S/C31H28N2O7S2/c1-39-25(35)18-41-23-19-42(38)30-26(32-24(34)17-20-11-5-2-6-12-20)29(36)33(30)27(23)31(37)40-28(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,26,28,30H,17-19H2,1H3,(H,32,34)/t26-,30-,42?/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(2-methoxy-2-oxoethyl)sulfanyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70565512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).