benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H39IN4O7S2 — CID 163677304

About benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 163677304) has the molecular formula C36H39IN4O7S2 and a molecular weight of 830.77 g/mol. Its IUPAC name is benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 163677304
• Molecular Formula: C36H39IN4O7S2
• Molecular Weight: 830.77 g/mol
• Exact Mass: 830.13
• IUPAC Name: benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NCC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3ccc(NC(O)CI)cc3)CSC12
• InChI: InChI=1S/C36H39IN4O7S2/c1-36(2,3)48-35(46)38-19-28(43)40-29-32(44)41-30(34(45)47-31(22-10-6-4-7-11-22)23-12-8-5-9-13-23)24(21-50-33(29)41)20-49-26-16-14-25(15-17-26)39-27(42)18-37/h4-17,27,29,31,33,39,42H,18-21H2,1-3H3,(H,38,46)(H,40,43)
• InChIKey: JHUIODKNMIGLDH-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.77
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 163677304) is benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NCC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3ccc(NC(O)CI)cc3)CSC12.

What is the InChIKey of benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JHUIODKNMIGLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39IN4O7S2/c1-36(2,3)48-35(46)38-19-28(43)40-29-32(44)41-30(34(45)47-31(22-10-6-4-7-11-22)23-12-8-5-9-13-23)24(21-50-33(29)41)20-49-26-16-14-25(15-17-26)39-27(42)18-37/h4-17,27,29,31,33,39,42H,18-21H2,1-3H3,(H,38,46)(H,40,43).

What are the key properties of benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 830.77 g/mol, XLogP of 5.46, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[[4-[(1-hydroxy-2-iodoethyl)amino]phenyl]sulfanylmethyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 163677304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).