(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

C21H25Cl2N3O2 — CID 45142236

IUPAC(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C21H24ClN3O2.ClH/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15;/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26);1H/t18-,19+;/m1./s1
InChIKeyIPJBZQFFMJCHHB-VOMIJIAVSA-N
MW422.36 g/mol
LogP2.94
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45142236) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45142236
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C21H24ClN3O2.ClH/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15;/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26);1H/t18-,19+;/m1./s1
InChIKeyIPJBZQFFMJCHHB-VOMIJIAVSA-N
XLogP2.94
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Jnj-63533054
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1-Benzyl-N-{3-[4-(2,6-Dichlorophenyl)piperidin-1-Yl]propyl}-D-Prolinamide
CID 25001412
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CID 129012068
1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-3-carboxylic acid 2,5-dichloro-benzylamide
CID 448675
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CID 10178009
m-Chlorobenzylamide, 2
CID 44237081
(2r)-2-Amino-3-(2,4-Dichlorophenyl)-1-(1,3-Dihydro-2h-Isoindol-2-Yl)propan-1-One
CID 53357987
Gsk1370319A
CID 67461788
D-phenylalanyl-N-benzyl-L-prolinamide
CID 25113125
2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 4545429

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 45142236) is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is IPJBZQFFMJCHHB-VOMIJIAVSA-N. The full InChI is InChI=1S/C21H24ClN3O2.ClH/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15;/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26);1H/t18-,19+;/m1./s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 422.36 g/mol, XLogP of 2.94, 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-phenylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45142236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).