(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

C18H26ClN3O2 — CID 25113127

IUPAC(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyFHVBVJXZKNCSLP-CVEARBPZSA-N
MW351.88 g/mol
LogP2.32
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 25113127) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID25113127
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
InChIKeyFHVBVJXZKNCSLP-CVEARBPZSA-N
XLogP2.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.32
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-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 25113127) is (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide is CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FHVBVJXZKNCSLP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 351.88 g/mol, XLogP of 2.32, 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-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25113127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).