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

C36H40N8O4 — CID 15979755

IUPAC(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cnc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4cn(C)cn4)cc3)cc2)c1
InChIInChI=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)/b8-7+/t31-,32-/m0/s1
InChIKeyNGOBVWGZFNYLHA-UMPLPVRUSA-N
MW648.77 g/mol
LogP3.67
Rot. Bonds10

About (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[(E)-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-[(E)-2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 15979755) 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-[(E)-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-[(E)-2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID15979755
Molecular FormulaC36H40N8O4
Molecular Weight648.77 g/mol
Exact Mass648.32
IUPAC Name(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cnc(CC(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4cn(C)cn4)cc3)cc2)c1
InChIInChI=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)/b8-7+/t31-,32-/m0/s1
InChIKeyNGOBVWGZFNYLHA-UMPLPVRUSA-N
XLogP3.67
TPSA134.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.77
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[(E)-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-[(E)-2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 15979755) is (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[(E)-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-[(E)-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-[(E)-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=C/c3ccc(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-[(E)-2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is NGOBVWGZFNYLHA-UMPLPVRUSA-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)/b8-7+/t31-,32-/m0/s1.
What are the key properties of (2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[(E)-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-[(E)-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-[(E)-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 15979755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).