(2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C34H36N8O4 — CID 15979756

IUPAC(2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cnc[nH]3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1cnc[nH]1
InChIInChI=1S/C34H36N8O4/c43-31(17-27-19-35-21-37-27)41-15-1-3-29(41)33(45)39-25-11-7-23(8-12-25)5-6-24-9-13-26(14-10-24)40-34(46)30-4-2-16-42(30)32(44)18-28-20-36-22-38-28/h5-14,19-22,29-30H,1-4,15-18H2,(H,35,37)(H,36,38)(H,39,45)(H,40,46)/b6-5+/t29-,30-/m0/s1
InChIKeySLBTVLVJDMYVHW-VDQJTOGUSA-N
MW620.71 g/mol
LogP3.65
Rot. Bonds10

About (2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 15979756) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is (2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID15979756
Molecular FormulaC34H36N8O4
Molecular Weight620.71 g/mol
Exact Mass620.29
IUPAC Name(2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cnc[nH]3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1cnc[nH]1
InChIInChI=1S/C34H36N8O4/c43-31(17-27-19-35-21-37-27)41-15-1-3-29(41)33(45)39-25-11-7-23(8-12-25)5-6-24-9-13-26(14-10-24)40-34(46)30-4-2-16-42(30)32(44)18-28-20-36-22-38-28/h5-14,19-22,29-30H,1-4,15-18H2,(H,35,37)(H,36,38)(H,39,45)(H,40,46)/b6-5+/t29-,30-/m0/s1
InChIKeySLBTVLVJDMYVHW-VDQJTOGUSA-N
XLogP3.65
TPSA156.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.71
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 15979756) is (2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cnc[nH]3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1cnc[nH]1.
What is the InChIKey of (2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is SLBTVLVJDMYVHW-VDQJTOGUSA-N. The full InChI is InChI=1S/C34H36N8O4/c43-31(17-27-19-35-21-37-27)41-15-1-3-29(41)33(45)39-25-11-7-23(8-12-25)5-6-24-9-13-26(14-10-24)40-34(46)30-4-2-16-42(30)32(44)18-28-20-36-22-38-28/h5-14,19-22,29-30H,1-4,15-18H2,(H,35,37)(H,36,38)(H,39,45)(H,40,46)/b6-5+/t29-,30-/m0/s1.
What are the key properties of (2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 620.71 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1H-imidazol-5-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15979756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).