2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

C32H31IN4O8S — CID 70604280

About 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 70604280) has the molecular formula C32H31IN4O8S and a molecular weight of 758.59 g/mol. Its IUPAC name is 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 70604280
• Molecular Formula: C32H31IN4O8S
• Molecular Weight: 758.59 g/mol
• Exact Mass: 758.09
• IUPAC Name: 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCCI)N1C(=O)C(NC(=O)COc2ccccc2)C1S(=O)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C32H31IN4O8S/c1-21(2)27(32(42)44-19-18-33)36-30(41)26(34-25(38)20-45-24-16-10-5-11-17-24)31(36)46(43)37(29(40)23-14-8-4-9-15-23)35-28(39)22-12-6-3-7-13-22/h3-17,26-27,31H,1,18-20H2,2H3,(H,34,38)(H,35,39)
• InChIKey: KKAQCXFRFBIHMD-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (CID 70604280) is 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCCI)N1C(=O)C(NC(=O)COc2ccccc2)C1S(=O)N(NC(=O)c1ccccc1)C(=O)c1ccccc1.

What is the InChIKey of 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is KKAQCXFRFBIHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31IN4O8S/c1-21(2)27(32(42)44-19-18-33)36-30(41)26(34-25(38)20-45-24-16-10-5-11-17-24)31(36)46(43)37(29(40)23-14-8-4-9-15-23)35-28(39)22-12-6-3-7-13-22/h3-17,26-27,31H,1,18-20H2,2H3,(H,34,38)(H,35,39).

What are the key properties of 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 758.59 g/mol, XLogP of 2.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodoethyl 2-[2-[benzamido(benzoyl)sulfinamoyl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 70604280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).