(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide

C29H30N4O4 — CID 67095100

IUPAC(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C29H30N4O4/c34-26-15-14-25(33(26)20-22-11-5-2-6-12-22)28(36)32-24(19-21-9-3-1-4-10-21)27(35)29(37)31-18-16-23-13-7-8-17-30-23/h1-13,17,24-25H,14-16,18-20H2,(H,31,37)(H,32,36)/t24?,25-/m0/s1
InChIKeyCJJUCPWHVGWRGP-BBMPLOMVSA-N
MW498.58 g/mol
LogP2.23
Rot. Bonds11

About (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67095100) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67095100
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C29H30N4O4/c34-26-15-14-25(33(26)20-22-11-5-2-6-12-22)28(36)32-24(19-21-9-3-1-4-10-21)27(35)29(37)31-18-16-23-13-7-8-17-30-23/h1-13,17,24-25H,14-16,18-20H2,(H,31,37)(H,32,36)/t24?,25-/m0/s1
InChIKeyCJJUCPWHVGWRGP-BBMPLOMVSA-N
XLogP2.23
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
(2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 66644578
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 53257551
(2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095395
N-[(2R)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-benzyl-6-oxopiperidine-2-carboxamide
CID 66644739
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 66645053
4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 102022444
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 21349552
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 66644849
(2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095225

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 67095100) is (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide is O=C(NCCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is CJJUCPWHVGWRGP-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H30N4O4/c34-26-15-14-25(33(26)20-22-11-5-2-6-12-22)28(36)32-24(19-21-9-3-1-4-10-21)27(35)29(37)31-18-16-23-13-7-8-17-30-23/h1-13,17,24-25H,14-16,18-20H2,(H,31,37)(H,32,36)/t24?,25-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 2.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67095100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).