(2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide

C18H26ClN3O3 — CID 59997862

IUPAC(2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)CO)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O3/c1-18(2,11-23)15(20)17(25)22-10-4-5-14(22)16(24)21(3)13-8-6-12(19)7-9-13/h6-9,14-15,23H,4-5,10-11,20H2,1-3H3/t14-,15+/m0/s1
InChIKeyDIHFPTNBWFYEBX-LSDHHAIUSA-N
MW367.88 g/mol
LogP1.64
Rot. Bonds5

About (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 59997862) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID59997862
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name(2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)CO)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O3/c1-18(2,11-23)15(20)17(25)22-10-4-5-14(22)16(24)21(3)13-8-6-12(19)7-9-13/h6-9,14-15,23H,4-5,10-11,20H2,1-3H3/t14-,15+/m0/s1
InChIKeyDIHFPTNBWFYEBX-LSDHHAIUSA-N
XLogP1.64
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-(benzhydrylideneamino)-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide
CID 59997871
5-[(E)-3-[[(2S)-1-[(2S)-2-[(4-chlorophenyl)-methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]-1,3-dihydroindole-2,2-dicarboxylic acid
CID 59997850
(2S)-1-(4-chlorophenyl)sulfonyl-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 2320261
benzyl 2-[methyl(phenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 14614673
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
1-[(E,2S)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 158160062
(2S)-1-[(E)-2-tert-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 158160056
1-[(2R)-2-aminopropanoyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydrochloride
CID 119275596
2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid
CID 67058651
(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide
CID 42618120
1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 55887788
1-(2-aminopentanoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 43650356

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide (CID 59997862) is (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)CO)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is DIHFPTNBWFYEBX-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-18(2,11-23)15(20)17(25)22-10-4-5-14(22)16(24)21(3)13-8-6-12(19)7-9-13/h6-9,14-15,23H,4-5,10-11,20H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-N-(4-chlorophenyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59997862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).