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

C18H27Cl2N3O2 — CID 46228550

IUPAC(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIInChI=1S/C18H26ClN3O2.ClH/c1-3-12(2)16(20)18(24)22-9-5-8-15(22)17(23)21-11-13-6-4-7-14(19)10-13;/h4,6-7,10,12,15-16H,3,5,8-9,11,20H2,1-2H3,(H,21,23);1H/t12-,15+,16-;/m1./s1
InChIKeyDFDCVLSKSNWURN-YHOVMROISA-N
MW388.34 g/mol
LogP2.74
Rot. Bonds6

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

(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 46228550) has the molecular formula C18H27Cl2N3O2 and a molecular weight of 388.34 g/mol. Its IUPAC name is (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID46228550
Molecular FormulaC18H27Cl2N3O2
Molecular Weight388.34 g/mol
Exact Mass387.15
IUPAC Name(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIInChI=1S/C18H26ClN3O2.ClH/c1-3-12(2)16(20)18(24)22-9-5-8-15(22)17(23)21-11-13-6-4-7-14(19)10-13;/h4,6-7,10,12,15-16H,3,5,8-9,11,20H2,1-2H3,(H,21,23);1H/t12-,15+,16-;/m1./s1
InChIKeyDFDCVLSKSNWURN-YHOVMROISA-N
XLogP2.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

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CID 44237081
Gsk1370319A
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 46228550) is (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl.
What is the InChIKey of (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is DFDCVLSKSNWURN-YHOVMROISA-N. The full InChI is InChI=1S/C18H26ClN3O2.ClH/c1-3-12(2)16(20)18(24)22-9-5-8-15(22)17(23)21-11-13-6-4-7-14(19)10-13;/h4,6-7,10,12,15-16H,3,5,8-9,11,20H2,1-2H3,(H,21,23);1H/t12-,15+,16-;/m1./s1.
What are the key properties of (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 388.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 46228550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).