1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide

C29H31N3O3 — CID 154706248

IUPAC1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1
InChIInChI=1S/C29H31N3O3/c33-27(29(35)30-20-23-13-6-2-7-14-23)25(19-22-11-4-1-5-12-22)31-28(34)26-17-10-18-32(26)21-24-15-8-3-9-16-24/h1-9,11-16,25-26H,10,17-21H2,(H,30,35)(H,31,34)
InChIKeyWHACWXCYWHMGST-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.26
Rot. Bonds10

About 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide

1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 154706248) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID154706248
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1
InChIInChI=1S/C29H31N3O3/c33-27(29(35)30-20-23-13-6-2-7-14-23)25(19-22-11-4-1-5-12-22)31-28(34)26-17-10-18-32(26)21-24-15-8-3-9-16-24/h1-9,11-16,25-26H,10,17-21H2,(H,30,35)(H,31,34)
InChIKeyWHACWXCYWHMGST-UHFFFAOYSA-N
XLogP3.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
CID 120694302
(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 125136876
1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
1-benzyl-N-[2-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-cyclopropylethyl]pyrrolidine-2-carboxamide
CID 60615305
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide
CID 59252960
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide
CID 154704610
1-benzyl-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120829939
(2S)-N-(benzenesulfonyl)-1-benzylpyrrolidine-2-carboxamide
CID 97249158
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide (CID 154706248) is 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is WHACWXCYWHMGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-27(29(35)30-20-23-13-6-2-7-14-23)25(19-22-11-4-1-5-12-22)31-28(34)26-17-10-18-32(26)21-24-15-8-3-9-16-24/h1-9,11-16,25-26H,10,17-21H2,(H,30,35)(H,31,34).
What are the key properties of 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154706248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).