(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C36H40N8O4 — CID 90827638

About (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 90827638) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 90827638
• Molecular Formula: C36H40N8O4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.32
• IUPAC Name: (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: Cn1cnc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(C=Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4cn(C)cn4)cc3)cc2)c1
• InChI: InChI=1S/C36H40N8O4/c1-41-21-29(37-23-41)19-33(45)43-17-3-5-31(43)35(47)39-27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)40-36(48)32-6-4-18-44(32)34(46)20-30-22-42(2)24-38-30/h7-16,21-24,31-32H,3-6,17-20H2,1-2H3,(H,39,47)(H,40,48)/t31-,32-/m0/s1
• InChIKey: NGOBVWGZFNYLHA-ACHIHNKUSA-N
• XLogP: 3.67
• TPSA: 134.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 90827638) is (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is Cn1cnc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(C=Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4cn(C)cn4)cc3)cc2)c1.

What is the InChIKey of (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is NGOBVWGZFNYLHA-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-41-21-29(37-23-41)19-33(45)43-17-3-5-31(43)35(47)39-27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)40-36(48)32-6-4-18-44(32)34(46)20-30-22-42(2)24-38-30/h7-16,21-24,31-32H,3-6,17-20H2,1-2H3,(H,39,47)(H,40,48)/t31-,32-/m0/s1.

What are the key properties of (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 648.77 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90827638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).