(2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C38H36N4O4 — CID 58768862

About (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768862) has the molecular formula C38H36N4O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 58768862
• Molecular Formula: C38H36N4O4
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.27
• IUPAC Name: (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C38H36N4O4/c43-35(33-13-7-25-41(33)37(45)29-9-3-1-4-10-29)39-31-21-17-27(18-22-31)15-16-28-19-23-32(24-20-28)40-36(44)34-14-8-26-42(34)38(46)30-11-5-2-6-12-30/h1-6,9-12,15-24,33-34H,7-8,13-14,25-26H2,(H,39,43)(H,40,44)/b16-15+/t33-,34-/m0/s1
• InChIKey: IFDSYOBGMGSQLE-NIZKTEBQSA-N
• XLogP: 6.34
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.34
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 (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768862) is (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1.

What is the InChIKey of (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is IFDSYOBGMGSQLE-NIZKTEBQSA-N. The full InChI is InChI=1S/C38H36N4O4/c43-35(33-13-7-25-41(33)37(45)29-9-3-1-4-10-29)39-31-21-17-27(18-22-31)15-16-28-19-23-32(24-20-28)40-36(44)34-14-8-26-42(34)38(46)30-11-5-2-6-12-30/h1-6,9-12,15-24,33-34H,7-8,13-14,25-26H2,(H,39,43)(H,40,44)/b16-15+/t33-,34-/m0/s1.

What are the key properties of (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 612.73 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-benzoyl-N-[4-[(E)-2-[4-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).