(2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide

C20H32N2O3 — CID 68897246

IUPAC(2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide
SMILESCC1(C)CCC(O)([C@H](C[C@H](O)[C@@H](N)Cc2ccccc2)C(N)=O)CC1
InChIInChI=1S/C20H32N2O3/c1-19(2)8-10-20(25,11-9-19)15(18(22)24)13-17(23)16(21)12-14-6-4-3-5-7-14/h3-7,15-17,23,25H,8-13,21H2,1-2H3,(H2,22,24)/t15-,16+,17+/m1/s1
InChIKeyXDOLXOWZNCMAJK-IKGGRYGDSA-N
MW348.49 g/mol
LogP1.74
Rot. Bonds7

About (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide

(2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide (PubChem CID 68897246) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide
PubChem CID68897246
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide
SMILESCC1(C)CCC(O)([C@H](C[C@H](O)[C@@H](N)Cc2ccccc2)C(N)=O)CC1
InChIInChI=1S/C20H32N2O3/c1-19(2)8-10-20(25,11-9-19)15(18(22)24)13-17(23)16(21)12-14-6-4-3-5-7-14/h3-7,15-17,23,25H,8-13,21H2,1-2H3,(H2,22,24)/t15-,16+,17+/m1/s1
InChIKeyXDOLXOWZNCMAJK-IKGGRYGDSA-N
XLogP1.74
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide with MolForge

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Related Compounds

(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(1-hydroxy-3,5-dimethylcyclohexyl)-6-phenylhexanamide
CID 87616266
(2S,4S,5S)-5-amino-N,4-dihydroxy-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-phenylhexanamide
CID 87616550
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
5-amino-6-(3-fluorophenyl)-N,4-dihydroxy-2-(1-hydroxy-4-methylcyclohexyl)hexanamide
CID 87616017
[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl] carbamate
CID 69257317
(2S,4S,5S)-5-amino-2-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-6-phenylhexanamide
CID 68898958
(2S,3S)-3-amino-2-hydroxy-4-phenylbutanamide
CID 57194593
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
(4S,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)-N-methyl-6-phenylhexanamide
CID 57148272
5-amino-6-(2-fluorophenyl)-N,4-dihydroxy-2-(1-hydroxy-4-methylcyclohexyl)hexanamide
CID 87617301
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
5-amino-4-hydroxy-2-[(2-hydroxy-5-methylphenyl)methyl]-6-phenylhexanamide
CID 68900563

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide (CID 68897246) is (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide is CC1(C)CCC(O)([C@H](C[C@H](O)[C@@H](N)Cc2ccccc2)C(N)=O)CC1.
What is the InChIKey of (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide?
The InChIKey is XDOLXOWZNCMAJK-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-19(2)8-10-20(25,11-9-19)15(18(22)24)13-17(23)16(21)12-14-6-4-3-5-7-14/h3-7,15-17,23,25H,8-13,21H2,1-2H3,(H2,22,24)/t15-,16+,17+/m1/s1.
What are the key properties of (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide?
(2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide has a molecular weight of 348.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-4-hydroxy-2-(1-hydroxy-4,4-dimethylcyclohexyl)-6-phenylhexanamide is sourced from PubChem (CID 68897246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).