(2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C27H31N3O5 — CID 67095225

IUPAC(2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)C1CCCO1
InChIInChI=1S/C27H31N3O5/c1-29(24-13-8-16-35-24)27(34)25(32)21(17-19-9-4-2-5-10-19)28-26(33)22-14-15-23(31)30(22)18-20-11-6-3-7-12-20/h2-7,9-12,21-22,24H,8,13-18H2,1H3,(H,28,33)/t21?,22-,24?/m0/s1
InChIKeyKCZLKVLOPFWIDC-MHIUNMELSA-N
MW477.56 g/mol
LogP2.07
Rot. Bonds9

About (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67095225) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67095225
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCN(C(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)C1CCCO1
InChIInChI=1S/C27H31N3O5/c1-29(24-13-8-16-35-24)27(34)25(32)21(17-19-9-4-2-5-10-19)28-26(33)22-14-15-23(31)30(22)18-20-11-6-3-7-12-20/h2-7,9-12,21-22,24H,8,13-18H2,1H3,(H,28,33)/t21?,22-,24?/m0/s1
InChIKeyKCZLKVLOPFWIDC-MHIUNMELSA-N
XLogP2.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095395
(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
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 53257551
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
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-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 66645053
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 21349552
(2R)-1-benzyl-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7101898
1-benzyl-N-butan-2-yl-5-oxopyrrolidine-2-carboxamide
CID 110387564

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 67095225) is (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is CN(C(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)C1CCCO1.
What is the InChIKey of (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is KCZLKVLOPFWIDC-MHIUNMELSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-29(24-13-8-16-35-24)27(34)25(32)21(17-19-9-4-2-5-10-19)28-26(33)22-14-15-23(31)30(22)18-20-11-6-3-7-12-20/h2-7,9-12,21-22,24H,8,13-18H2,1H3,(H,28,33)/t21?,22-,24?/m0/s1.
What are the key properties of (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67095225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).