(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide

C17H24ClN3O2 — CID 42618120

IUPAC(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O2/c1-2-9-20-16(22)15-4-3-10-21(15)17(23)14(19)11-12-5-7-13(18)8-6-12/h5-8,14-15H,2-4,9-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyXBFONYXGQDBHMS-CABCVRRESA-N
MW337.85 g/mol
LogP1.73
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide (PubChem CID 42618120) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide
PubChem CID42618120
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O2/c1-2-9-20-16(22)15-4-3-10-21(15)17(23)14(19)11-12-5-7-13(18)8-6-12/h5-8,14-15H,2-4,9-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyXBFONYXGQDBHMS-CABCVRRESA-N
XLogP1.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
CID 70059423
1-(2-aminobutanoyl)-N-butylpyrrolidine-2-carboxamide
CID 22451228
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
[5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 22855877
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 41076113
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
CID 59765360
CID 59765360
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide (CID 42618120) is (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide is CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide?
The InChIKey is XBFONYXGQDBHMS-CABCVRRESA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-2-9-20-16(22)15-4-3-10-21(15)17(23)14(19)11-12-5-7-13(18)8-6-12/h5-8,14-15H,2-4,9-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide has a molecular weight of 337.85 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42618120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).