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

C38H38N6O4 — CID 58768874

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

(2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768874) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is (2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 58768874
• Molecular Formula: C38H38N6O4
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.30
• IUPAC Name: (2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccn3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccn1
• InChI: InChI=1S/C38H38N6O4/c45-35(25-31-7-1-3-21-39-31)43-23-5-9-33(43)37(47)41-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)42-38(48)34-10-6-24-44(34)36(46)26-32-8-2-4-22-40-32/h1-4,7-8,11-22,33-34H,5-6,9-10,23-26H2,(H,41,47)(H,42,48)/b12-11+/t33-,34-/m0/s1
• InChIKey: NDZPOTGYPPWNNL-COKBWNLUSA-N
• XLogP: 4.99
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	4.99
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-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768874) is (2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccn3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccn1.

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

The InChIKey is NDZPOTGYPPWNNL-COKBWNLUSA-N. The full InChI is InChI=1S/C38H38N6O4/c45-35(25-31-7-1-3-21-39-31)43-23-5-9-33(43)37(47)41-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)42-38(48)34-10-6-24-44(34)36(46)26-32-8-2-4-22-40-32/h1-4,7-8,11-22,33-34H,5-6,9-10,23-26H2,(H,41,47)(H,42,48)/b12-11+/t33-,34-/m0/s1.

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

(2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).