(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride

C18H25ClN2O4 — CID 70520069

IUPAC(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(CC(=O)C(N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.Cl
InChIInChI=1S/C18H24N2O4.ClH/c1-12(17(22)20-9-5-8-15(20)18(23)24)10-16(21)14(19)11-13-6-3-2-4-7-13;/h2-4,6-7,12,14-15H,5,8-11,19H2,1H3,(H,23,24);1H/t12?,14?,15-;/m0./s1
InChIKeyQKLSNOZVUXMYOC-DUGYKYRDSA-N
MW368.86 g/mol
LogP1.65
Rot. Bonds7

About (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 70520069) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID70520069
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(CC(=O)C(N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.Cl
InChIInChI=1S/C18H24N2O4.ClH/c1-12(17(22)20-9-5-8-15(20)18(23)24)10-16(21)14(19)11-13-6-3-2-4-7-13;/h2-4,6-7,12,14-15H,5,8-11,19H2,1H3,(H,23,24);1H/t12?,14?,15-;/m0./s1
InChIKeyQKLSNOZVUXMYOC-DUGYKYRDSA-N
XLogP1.65
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18742356
(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 149437590
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
5-amino-2-methyl-4-oxo-6-phenylhexanoic acid;hydrochloride
CID 70519828

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride (CID 70520069) is (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride is CC(CC(=O)C(N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.Cl.
What is the InChIKey of (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is QKLSNOZVUXMYOC-DUGYKYRDSA-N. The full InChI is InChI=1S/C18H24N2O4.ClH/c1-12(17(22)20-9-5-8-15(20)18(23)24)10-16(21)14(19)11-13-6-3-2-4-7-13;/h2-4,6-7,12,14-15H,5,8-11,19H2,1H3,(H,23,24);1H/t12?,14?,15-;/m0./s1.
What are the key properties of (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 368.86 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70520069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).