(3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C18H25N3O3 — CID 95313891

IUPAC(3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2C[C@@H](C(=O)N[C@@H](C(N)=O)C(C)C)CC2=O)cc1
InChIInChI=1S/C18H25N3O3/c1-11(2)16(17(19)23)20-18(24)14-8-15(22)21(10-14)9-13-6-4-12(3)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3,(H2,19,23)(H,20,24)/t14-,16+/m0/s1
InChIKeyJOXWKULDIVTSOX-GOEBONIOSA-N
MW331.42 g/mol
LogP0.97
Rot. Bonds6

About (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 95313891) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID95313891
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2C[C@@H](C(=O)N[C@@H](C(N)=O)C(C)C)CC2=O)cc1
InChIInChI=1S/C18H25N3O3/c1-11(2)16(17(19)23)20-18(24)14-8-15(22)21(10-14)9-13-6-4-12(3)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3,(H2,19,23)(H,20,24)/t14-,16+/m0/s1
InChIKeyJOXWKULDIVTSOX-GOEBONIOSA-N
XLogP0.97
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 119359431
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 119223213
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119165639
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
(3R)-N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 38609347
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 95280870
(3S)-1-benzyl-N-[(2R)-butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 34269419
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 119528368
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9113859
1-[(4-methylphenyl)methyl]-5-oxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 112763936
1-benzyl-N-(1-hydroxy-3-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 91638875

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 95313891) is (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CN2C[C@@H](C(=O)N[C@@H](C(N)=O)C(C)C)CC2=O)cc1.
What is the InChIKey of (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JOXWKULDIVTSOX-GOEBONIOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11(2)16(17(19)23)20-18(24)14-8-15(22)21(10-14)9-13-6-4-12(3)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3,(H2,19,23)(H,20,24)/t14-,16+/m0/s1.
What are the key properties of (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95313891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).