(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

C19H29Cl2N3O2 — CID 45142004

IUPAC(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-19(2,3)11-15(21)18(25)23-9-5-8-16(23)17(24)22-12-13-6-4-7-14(20)10-13;/h4,6-7,10,15-16H,5,8-9,11-12,21H2,1-3H3,(H,22,24);1H/t15-,16+;/m1./s1
InChIKeyMZMVMRZLXMKWTB-RCPFAERMSA-N
MW402.37 g/mol
LogP3.13
Rot. Bonds5

About (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45142004) has the molecular formula C19H29Cl2N3O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45142004
Molecular FormulaC19H29Cl2N3O2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC Name(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-19(2,3)11-15(21)18(25)23-9-5-8-16(23)17(24)22-12-13-6-4-7-14(20)10-13;/h4,6-7,10,15-16H,5,8-9,11-12,21H2,1-3H3,(H,22,24);1H/t15-,16+;/m1./s1
InChIKeyMZMVMRZLXMKWTB-RCPFAERMSA-N
XLogP3.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.13
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-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 45142004) is (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is CC(C)(C)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-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MZMVMRZLXMKWTB-RCPFAERMSA-N. The full InChI is InChI=1S/C19H28ClN3O2.ClH/c1-19(2,3)11-15(21)18(25)23-9-5-8-16(23)17(24)22-12-13-6-4-7-14(20)10-13;/h4,6-7,10,15-16H,5,8-9,11-12,21H2,1-3H3,(H,22,24);1H/t15-,16+;/m1./s1.
What are the key properties of (2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 402.37 g/mol, XLogP of 3.13, 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-4,4-dimethylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45142004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).