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

C36H30ClN3O7S — CID 70491800

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

benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70491800) has the molecular formula C36H30ClN3O7S and a molecular weight of 684.17 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-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)-3-[(3-chlorophenyl)carbamoyloxymethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70491800
• Molecular Formula: C36H30ClN3O7S
• Molecular Weight: 684.17 g/mol
• Exact Mass: 683.15
• IUPAC Name: benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(=O)Nc3cccc(Cl)c3)CS(=O)[C@H]12
• InChI: InChI=1S/C36H30ClN3O7S/c37-27-17-10-18-28(20-27)38-36(44)46-21-26-22-48(45)34-30(39-29(41)19-23-11-4-1-5-12-23)33(42)40(34)31(26)35(43)47-32(24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-18,20,30,32,34H,19,21-22H2,(H,38,44)(H,39,41)/t30?,34-,48?/m1/s1
• InChIKey: WMUKYWXBDXTRGU-CCNUWQFBSA-N
• XLogP: 5.13
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.17
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-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)-3-[(3-chlorophenyl)carbamoyloxymethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70491800) is benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-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)-3-[(3-chlorophenyl)carbamoyloxymethyl]-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)-3-[(3-chlorophenyl)carbamoyloxymethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(=O)Nc3cccc(Cl)c3)CS(=O)[C@H]12.

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

The InChIKey is WMUKYWXBDXTRGU-CCNUWQFBSA-N. The full InChI is InChI=1S/C36H30ClN3O7S/c37-27-17-10-18-28(20-27)38-36(44)46-21-26-22-48(45)34-30(39-29(41)19-23-11-4-1-5-12-23)33(42)40(34)31(26)35(43)47-32(24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-18,20,30,32,34H,19,21-22H2,(H,38,44)(H,39,41)/t30?,34-,48?/m1/s1.

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

benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 684.17 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(3-chlorophenyl)carbamoyloxymethyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70491800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).