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

C32H32N8O4 — CID 58768660

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

(2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768660) has the molecular formula C32H32N8O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is (2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 58768660
• Molecular Formula: C32H32N8O4
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.25
• IUPAC Name: (2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cn[nH]c3)cc2)cc1)[C@@H]1CCCN1C(=O)c1cn[nH]c1
• InChI: InChI=1S/C32H32N8O4/c41-29(27-3-1-15-39(27)31(43)23-17-33-34-18-23)37-25-11-7-21(8-12-25)5-6-22-9-13-26(14-10-22)38-30(42)28-4-2-16-40(28)32(44)24-19-35-36-20-24/h5-14,17-20,27-28H,1-4,15-16H2,(H,33,34)(H,35,36)(H,37,41)(H,38,42)/b6-5+/t27-,28-/m0/s1
• InChIKey: XXUYVYYIPPPXAL-UXPAPANYSA-N
• XLogP: 3.79
• TPSA: 156.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
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-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768660) is (2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cn[nH]c3)cc2)cc1)[C@@H]1CCCN1C(=O)c1cn[nH]c1.

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

The InChIKey is XXUYVYYIPPPXAL-UXPAPANYSA-N. The full InChI is InChI=1S/C32H32N8O4/c41-29(27-3-1-15-39(27)31(43)23-17-33-34-18-23)37-25-11-7-21(8-12-25)5-6-22-9-13-26(14-10-22)38-30(42)28-4-2-16-40(28)32(44)24-19-35-36-20-24/h5-14,17-20,27-28H,1-4,15-16H2,(H,33,34)(H,35,36)(H,37,41)(H,38,42)/b6-5+/t27-,28-/m0/s1.

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

(2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 592.66 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1H-pyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).