(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C48H40Cl2N6O4 — CID 58768748

About (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768748) has the molecular formula C48H40Cl2N6O4 and a molecular weight of 835.79 g/mol. Its IUPAC name is (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 58768748
• Molecular Formula: C48H40Cl2N6O4
• Molecular Weight: 835.79 g/mol
• Exact Mass: 834.25
• IUPAC Name: (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ncccc3-c3cccc(Cl)c3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ncccc1-c1cccc(Cl)c1
• InChI: InChI=1S/C48H40Cl2N6O4/c49-35-9-1-7-33(29-35)39-11-3-25-51-43(39)47(59)55-27-5-13-41(55)45(57)53-37-21-17-31(18-22-37)15-16-32-19-23-38(24-20-32)54-46(58)42-14-6-28-56(42)48(60)44-40(12-4-26-52-44)34-8-2-10-36(50)30-34/h1-4,7-12,15-26,29-30,41-42H,5-6,13-14,27-28H2,(H,53,57)(H,54,58)/b16-15+/t41-,42-/m0/s1
• InChIKey: UGVYKIVCXLQMQU-AZCSCOEBSA-N
• XLogP: 9.77
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.79
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768748) is (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ncccc3-c3cccc(Cl)c3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ncccc1-c1cccc(Cl)c1.

What is the InChIKey of (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is UGVYKIVCXLQMQU-AZCSCOEBSA-N. The full InChI is InChI=1S/C48H40Cl2N6O4/c49-35-9-1-7-33(29-35)39-11-3-25-51-43(39)47(59)55-27-5-13-41(55)45(57)53-37-21-17-31(18-22-37)15-16-32-19-23-38(24-20-32)54-46(58)42-14-6-28-56(42)48(60)44-40(12-4-26-52-44)34-8-2-10-36(50)30-34/h1-4,7-12,15-26,29-30,41-42H,5-6,13-14,27-28H2,(H,53,57)(H,54,58)/b16-15+/t41-,42-/m0/s1.

What are the key properties of (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 835.79 g/mol, XLogP of 9.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]-N-[4-[(E)-2-[4-[[(2S)-1-[3-(3-chlorophenyl)pyridine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).