(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C34H31N3O3 — CID 91593146

IUPAC(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H31N3O3/c38-32(24-27-8-3-1-4-9-27)37-23-7-12-31(37)34(40)36-30-21-17-26(18-22-30)14-13-25-15-19-29(20-16-25)35-33(39)28-10-5-2-6-11-28/h1-6,8-11,13-22,31H,7,12,23-24H2,(H,35,39)(H,36,40)/t31-/m0/s1
InChIKeySLCXEJJNTCIBGZ-HKBQPEDESA-N
MW529.64 g/mol
LogP6.28
Rot. Bonds8

About (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 91593146) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID91593146
Molecular FormulaC34H31N3O3
Molecular Weight529.64 g/mol
Exact Mass529.24
IUPAC Name(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H31N3O3/c38-32(24-27-8-3-1-4-9-27)37-23-7-12-31(37)34(40)36-30-21-17-26(18-22-30)14-13-25-15-19-29(20-16-25)35-33(39)28-10-5-2-6-11-28/h1-6,8-11,13-22,31H,7,12,23-24H2,(H,35,39)(H,36,40)/t31-/m0/s1
InChIKeySLCXEJJNTCIBGZ-HKBQPEDESA-N
XLogP6.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-[(E)-2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768832
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
N-[4-[(E)-2-[4-[[(1R)-3-acetylcyclohexanecarbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 143367439
(2S)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768791
(2S)-1-[2-(3-methylphenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768846
(2S)-1-[2-(3-aminophenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-aminophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 149136388
(2S)-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-azidophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768770
N-phenyl-1-[2-[(2-phenylacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 119032269
(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58533068
(2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90752777
methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 75994228
(2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90824752

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 91593146) is (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is SLCXEJJNTCIBGZ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H31N3O3/c38-32(24-27-8-3-1-4-9-27)37-23-7-12-31(37)34(40)36-30-21-17-26(18-22-30)14-13-25-15-19-29(20-16-25)35-33(39)28-10-5-2-6-11-28/h1-6,8-11,13-22,31H,7,12,23-24H2,(H,35,39)(H,36,40)/t31-/m0/s1.
What are the key properties of (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91593146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).