(1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol

C36H41NO4 — CID 139194129

IUPAC(1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol
SMILESO[C@]1(COCc2ccccc2)C[C@H](NCCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H41NO4/c38-36(28-39-25-30-15-7-2-8-16-30)24-33(37-22-21-29-13-5-1-6-14-29)34(40-26-31-17-9-3-10-18-31)23-35(36)41-27-32-19-11-4-12-20-32/h1-20,33-35,37-38H,21-28H2/t33-,34+,35-,36-/m0/s1
InChIKeyNZKFREJDFOGFCC-WLPVSNDTSA-N
MW551.73 g/mol
LogP6.10
Rot. Bonds14

About (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol

(1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol (PubChem CID 139194129) has the molecular formula C36H41NO4 and a molecular weight of 551.73 g/mol. Its IUPAC name is (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol
PubChem CID139194129
Molecular FormulaC36H41NO4
Molecular Weight551.73 g/mol
Exact Mass551.30
IUPAC Name(1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol
SMILESO[C@]1(COCc2ccccc2)C[C@H](NCCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H41NO4/c38-36(28-39-25-30-15-7-2-8-16-30)24-33(37-22-21-29-13-5-1-6-14-29)34(40-26-31-17-9-3-10-18-31)23-35(36)41-27-32-19-11-4-12-20-32/h1-20,33-35,37-38H,21-28H2/t33-,34+,35-,36-/m0/s1
InChIKeyNZKFREJDFOGFCC-WLPVSNDTSA-N
XLogP6.10
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol 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

N-[(2S,3R,4R,5R,6R)-2-(1-hydroxycyclohexyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 10929889
(2R,3R,4R,5S)-5-(benzylamino)-1,3,4-tris(phenylmethoxy)hept-6-en-2-ol
CID 11006032
(2R,3R,4R,5S)-3,4,5-tris(benzyloxy)-2-((trityloxy)methyl)piperidine
CID 126961869
N-[(2R,3R,4R,5R,6R)-2-(1-hydroxycyclohexyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 134931794
N-[(2R,3S,5S,6R)-1,4-dihydroxy-2,5,6,7-tetrakis(phenylmethoxy)heptan-3-yl]acetamide
CID 134972945
2,2,2-trifluoro-N-[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]acetamide
CID 23241394
[(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
CID 23241395
(1R,2S,3R,4R,5S,6S)-2-(butylamino)-3-(hydroxymethyl)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 11071398
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-amine
CID 11505517
(1R,2R,3S,4R,5R,6S)-2-azido-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11606557
[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methanol
CID 13915203
2-[[5-Hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol
CID 14299814

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol?
The IUPAC name of (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol (CID 139194129) is (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol?
The canonical SMILES for (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol is O[C@]1(COCc2ccccc2)C[C@H](NCCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol?
The InChIKey is NZKFREJDFOGFCC-WLPVSNDTSA-N. The full InChI is InChI=1S/C36H41NO4/c38-36(28-39-25-30-15-7-2-8-16-30)24-33(37-22-21-29-13-5-1-6-14-29)34(40-26-31-17-9-3-10-18-31)23-35(36)41-27-32-19-11-4-12-20-32/h1-20,33-35,37-38H,21-28H2/t33-,34+,35-,36-/m0/s1.
What are the key properties of (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol?
(1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol has a molecular weight of 551.73 g/mol, XLogP of 6.10, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S)-5-(2-phenylethylamino)-2,4-bis(phenylmethoxy)-1-(phenylmethoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 139194129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).