benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate

C33H34N2O9 — CID 12961437

About benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate

benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate (PubChem CID 12961437) has the molecular formula C33H34N2O9 and a molecular weight of 602.64 g/mol. Its IUPAC name is benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate.

Molecular Properties

• Compound Name: benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate
• PubChem CID: 12961437
• Molecular Formula: C33H34N2O9
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.23
• IUPAC Name: benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate
• SMILES: CC(C)=C(C(=O)OCc1ccccc1)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@@H]1OCCOC(=O)COc1ccccc1
• InChI: InChI=1S/C33H34N2O9/c1-23(2)30(33(39)44-20-24-12-6-3-7-13-24)35-31(38)29(34-27(36)21-42-25-14-8-4-9-15-25)32(35)41-19-18-40-28(37)22-43-26-16-10-5-11-17-26/h3-17,29,32H,18-22H2,1-2H3,(H,34,36)/t29-,32+/m1/s1
• InChIKey: HRSLVHHZFMILMI-PPTMTGTBSA-N
• XLogP: 3.39
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate?

The IUPAC name of benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate (CID 12961437) is benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate.

What is the SMILES notation for benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate?

The canonical SMILES for benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate is CC(C)=C(C(=O)OCc1ccccc1)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@@H]1OCCOC(=O)COc1ccccc1.

What is the InChIKey of benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate?

The InChIKey is HRSLVHHZFMILMI-PPTMTGTBSA-N. The full InChI is InChI=1S/C33H34N2O9/c1-23(2)30(33(39)44-20-24-12-6-3-7-13-24)35-31(38)29(34-27(36)21-42-25-14-8-4-9-15-25)32(35)41-19-18-40-28(37)22-43-26-16-10-5-11-17-26/h3-17,29,32H,18-22H2,1-2H3,(H,34,36)/t29-,32+/m1/s1.

What are the key properties of benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate?

benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate has a molecular weight of 602.64 g/mol, XLogP of 3.39, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate is sourced from PubChem (CID 12961437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).