benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate

C32H30N2O5 — CID 12907505

About benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate

benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate (PubChem CID 12907505) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate.

Molecular Properties

• Compound Name: benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
• PubChem CID: 12907505
• Molecular Formula: C32H30N2O5
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.22
• IUPAC Name: benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
• SMILES: C#CCOC1C(NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C
• InChI: InChI=1S/C32H30N2O5/c1-4-20-38-31-27(33-26(35)21-23-14-8-5-9-15-23)30(36)34(31)28(22(2)3)32(37)39-29(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h1,5-19,27,29,31H,20-21H2,2-3H3,(H,33,35)
• InChIKey: DKXQUJPUHXUQGP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate?

The IUPAC name of benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate (CID 12907505) is benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate.

What is the SMILES notation for benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate?

The canonical SMILES for benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate is C#CCOC1C(NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C.

What is the InChIKey of benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate?

The InChIKey is DKXQUJPUHXUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-4-20-38-31-27(33-26(35)21-23-14-8-5-9-15-23)30(36)34(31)28(22(2)3)32(37)39-29(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h1,5-19,27,29,31H,20-21H2,2-3H3,(H,33,35).

What are the key properties of benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate?

benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate has a molecular weight of 522.60 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate is sourced from PubChem (CID 12907505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).