1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide

C25H29N3O5 — CID 53257551

IUPAC1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)ONC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H29N3O5/c1-17(2)33-27-25(32)23(30)20(15-18-9-5-3-6-10-18)26-24(31)21-13-14-22(29)28(21)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyDDZWOVNTDLXUTB-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.93
Rot. Bonds10

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

1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 53257551) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID53257551
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)ONC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H29N3O5/c1-17(2)33-27-25(32)23(30)20(15-18-9-5-3-6-10-18)26-24(31)21-13-14-22(29)28(21)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyDDZWOVNTDLXUTB-UHFFFAOYSA-N
XLogP1.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
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
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848
(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-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095395
(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095100
1-benzyl-N-butan-2-yl-5-oxopyrrolidine-2-carboxamide
CID 110387564
(2R)-1-benzyl-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7101898
(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 1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 53257551) is 1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide is CC(C)ONC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is DDZWOVNTDLXUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-17(2)33-27-25(32)23(30)20(15-18-9-5-3-6-10-18)26-24(31)21-13-14-22(29)28(21)16-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of 1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 53257551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).