(2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide

C17H27ClN2O2 — CID 68898649

IUPAC(2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN2O2/c1-11(2)8-13(17(22)20-3)10-16(21)15(19)9-12-4-6-14(18)7-5-12/h4-7,11,13,15-16,21H,8-10,19H2,1-3H3,(H,20,22)/t13-,15+,16+/m1/s1
InChIKeyJISABZWCZKIICM-KBMXLJTQSA-N
MW326.87 g/mol
LogP2.37
Rot. Bonds8

About (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide

(2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide (PubChem CID 68898649) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
PubChem CID68898649
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name(2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN2O2/c1-11(2)8-13(17(22)20-3)10-16(21)15(19)9-12-4-6-14(18)7-5-12/h4-7,11,13,15-16,21H,8-10,19H2,1-3H3,(H,20,22)/t13-,15+,16+/m1/s1
InChIKeyJISABZWCZKIICM-KBMXLJTQSA-N
XLogP2.37
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide (CID 68898649) is (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide is CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@@H](N)Cc1ccc(Cl)cc1.
What is the InChIKey of (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide?
The InChIKey is JISABZWCZKIICM-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-11(2)8-13(17(22)20-3)10-16(21)15(19)9-12-4-6-14(18)7-5-12/h4-7,11,13,15-16,21H,8-10,19H2,1-3H3,(H,20,22)/t13-,15+,16+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide?
(2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide has a molecular weight of 326.87 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide is sourced from PubChem (CID 68898649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).