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

C17H25Cl2N3O2 — CID 45141999

IUPAC(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-11(2)15(19)17(23)21-8-4-7-14(21)16(22)20-10-12-5-3-6-13(18)9-12;/h3,5-6,9,11,14-15H,4,7-8,10,19H2,1-2H3,(H,20,22);1H/t14-,15+;/m0./s1
InChIKeyLOLWHOALIGLJIA-LDXVYITESA-N
MW374.31 g/mol
LogP2.35
Rot. Bonds5

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

(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45141999) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45141999
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC Name(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-11(2)15(19)17(23)21-8-4-7-14(21)16(22)20-10-12-5-3-6-13(18)9-12;/h3,5-6,9,11,14-15H,4,7-8,10,19H2,1-2H3,(H,20,22);1H/t14-,15+;/m0./s1
InChIKeyLOLWHOALIGLJIA-LDXVYITESA-N
XLogP2.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 45141999) is (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is LOLWHOALIGLJIA-LDXVYITESA-N. The full InChI is InChI=1S/C17H24ClN3O2.ClH/c1-11(2)15(19)17(23)21-8-4-7-14(21)16(22)20-10-12-5-3-6-13(18)9-12;/h3,5-6,9,11,14-15H,4,7-8,10,19H2,1-2H3,(H,20,22);1H/t14-,15+;/m0./s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 374.31 g/mol, XLogP of 2.35, 5 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-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45141999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).