N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C36H39N3O4 — CID 143367439

About N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 143367439) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 143367439
• Molecular Formula: C36H39N3O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.29
• IUPAC Name: N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)C1CCC[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)C4CCCN4C(=O)Cc4ccccc4)cc3)cc2)C1
• InChI: InChI=1S/C36H39N3O4/c1-25(40)29-9-5-10-30(24-29)35(42)37-31-18-14-26(15-19-31)12-13-27-16-20-32(21-17-27)38-36(43)33-11-6-22-39(33)34(41)23-28-7-3-2-4-8-28/h2-4,7-8,12-21,29-30,33H,5-6,9-11,22-24H2,1H3,(H,37,42)(H,38,43)/b13-12+/t29?,30-,33?/m1/s1
• InChIKey: WEELVSDQJFMNBL-OLFJKMPFSA-N
• XLogP: 6.36
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 143367439) is N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is CC(=O)C1CCC[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)C4CCCN4C(=O)Cc4ccccc4)cc3)cc2)C1.

What is the InChIKey of N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is WEELVSDQJFMNBL-OLFJKMPFSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-25(40)29-9-5-10-30(24-29)35(42)37-31-18-14-26(15-19-31)12-13-27-16-20-32(21-17-27)38-36(43)33-11-6-22-39(33)34(41)23-28-7-3-2-4-8-28/h2-4,7-8,12-21,29-30,33H,5-6,9-11,22-24H2,1H3,(H,37,42)(H,38,43)/b13-12+/t29?,30-,33?/m1/s1.

What are the key properties of N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?

N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 577.73 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143367439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).