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

C30H24Br2N2O5S — CID 88626026

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

benzhydryl (6R)-3-(2,2-dibromoethenyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88626026) has the molecular formula C30H24Br2N2O5S and a molecular weight of 684.41 g/mol. Its IUPAC name is benzhydryl (6R)-3-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88626026
• Molecular Formula: C30H24Br2N2O5S
• Molecular Weight: 684.41 g/mol
• Exact Mass: 681.98
• IUPAC Name: benzhydryl (6R)-3-(2,2-dibromoethenyl)-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(C=C(Br)Br)CS(=O)[C@H]12
• InChI: InChI=1S/C30H24Br2N2O5S/c31-23(32)17-22-18-40(38)29-25(33-24(35)16-19-10-4-1-5-11-19)28(36)34(29)26(22)30(37)39-27(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,25,27,29H,16,18H2,(H,33,35)/t25?,29-,40?/m1/s1
• InChIKey: DVVUZFUOIFVKKP-AUNKFDHHSA-N
• XLogP: 4.86
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.41
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88626026) is benzhydryl (6R)-3-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-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-(2,2-dibromoethenyl)-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(C=C(Br)Br)CS(=O)[C@H]12.

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

The InChIKey is DVVUZFUOIFVKKP-AUNKFDHHSA-N. The full InChI is InChI=1S/C30H24Br2N2O5S/c31-23(32)17-22-18-40(38)29-25(33-24(35)16-19-10-4-1-5-11-19)28(36)34(29)26(22)30(37)39-27(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,25,27,29H,16,18H2,(H,33,35)/t25?,29-,40?/m1/s1.

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

benzhydryl (6R)-3-(2,2-dibromoethenyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 684.41 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(2,2-dibromoethenyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88626026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).