benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H32N4O5S2 — CID 139680325

About benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139680325) has the molecular formula C30H32N4O5S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139680325
• Molecular Formula: C30H32N4O5S2
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.18
• IUPAC Name: benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCSc3ncc[nH]3)CS[C@H]12
• InChI: InChI=1S/C30H32N4O5S2/c1-30(2,3)39-29(37)33-22-25(35)34-23(21(18-41-26(22)34)14-17-40-28-31-15-16-32-28)27(36)38-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,15-16,22,24,26H,14,17-18H2,1-3H3,(H,31,32)(H,33,37)/t22-,26-/m1/s1
• InChIKey: ZBPCGTKXDRBDFU-ATIYNZHBSA-N
• XLogP: 5.29
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139680325) is benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCSc3ncc[nH]3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZBPCGTKXDRBDFU-ATIYNZHBSA-N. The full InChI is InChI=1S/C30H32N4O5S2/c1-30(2,3)39-29(37)33-22-25(35)34-23(21(18-41-26(22)34)14-17-40-28-31-15-16-32-28)27(36)38-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,15-16,22,24,26H,14,17-18H2,1-3H3,(H,31,32)(H,33,37)/t22-,26-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 592.74 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139680325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).