benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

C41H44IN3O9S — CID 131717440

About benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (PubChem CID 131717440) has the molecular formula C41H44IN3O9S and a molecular weight of 881.79 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• PubChem CID: 131717440
• Molecular Formula: C41H44IN3O9S
• Molecular Weight: 881.79 g/mol
• Exact Mass: 881.18
• IUPAC Name: benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• SMILES: CC(=O)Oc1cc2c(cc1OC(C)=O)C[N+](C)(C/C=C/C1=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)OC(C)(C)C)[C@H]3SC1)C2.[I-]
• InChI: InChI=1S/C41H43N3O9S.HI/c1-25(45)50-32-20-30-22-44(6,23-31(30)21-33(32)51-26(2)46)19-13-18-29-24-54-38-34(42-40(49)53-41(3,4)5)37(47)43(38)35(29)39(48)52-36(27-14-9-7-10-15-27)28-16-11-8-12-17-28;/h7-18,20-21,34,36,38H,19,22-24H2,1-6H3;1H/b18-13+;/t34?,38-;/m1./s1
• InChIKey: LLPMVWVXQFJUHP-RXENKPHRSA-N
• XLogP: 2.95
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	881.79
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The IUPAC name of benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (CID 131717440) is benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

What is the SMILES notation for benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The canonical SMILES for benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is CC(=O)Oc1cc2c(cc1OC(C)=O)C[N+](C)(C/C=C/C1=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)OC(C)(C)C)[C@H]3SC1)C2.[I-].

What is the InChIKey of benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The InChIKey is LLPMVWVXQFJUHP-RXENKPHRSA-N. The full InChI is InChI=1S/C41H43N3O9S.HI/c1-25(45)50-32-20-30-22-44(6,23-31(30)21-33(32)51-26(2)46)19-13-18-29-24-54-38-34(42-40(49)53-41(3,4)5)37(47)43(38)35(29)39(48)52-36(27-14-9-7-10-15-27)28-16-11-8-12-17-28;/h7-18,20-21,34,36,38H,19,22-24H2,1-6H3;1H/b18-13+;/t34?,38-;/m1./s1.

What are the key properties of benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide has a molecular weight of 881.79 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(E)-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)prop-1-enyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is sourced from PubChem (CID 131717440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).