(2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C38H38N4O4 — CID 58768791

About (2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768791) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 58768791
• Molecular Formula: C38H38N4O4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.29
• IUPAC Name: (2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1
• InChI: InChI=1S/C38H38N4O4/c1-27(39-35(43)25-30-9-4-2-5-10-30)37(45)40-32-20-16-28(17-21-32)14-15-29-18-22-33(23-19-29)41-38(46)34-13-8-24-42(34)36(44)26-31-11-6-3-7-12-31/h2-7,9-12,14-23,27,34H,8,13,24-26H2,1H3,(H,39,43)(H,40,45)(H,41,46)/b15-14+/t27-,34-/m0/s1
• InChIKey: BFHKHVRJEQOTBI-CZYLLBRHSA-N
• XLogP: 5.72
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
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-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768791) is (2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1.

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

The InChIKey is BFHKHVRJEQOTBI-CZYLLBRHSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-27(39-35(43)25-30-9-4-2-5-10-30)37(45)40-32-20-16-28(17-21-32)14-15-29-18-22-33(23-19-29)41-38(46)34-13-8-24-42(34)36(44)26-31-11-6-3-7-12-31/h2-7,9-12,14-23,27,34H,8,13,24-26H2,1H3,(H,39,43)(H,40,45)(H,41,46)/b15-14+/t27-,34-/m0/s1.

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

(2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 614.75 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).