(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol

C21H34N2O3 — CID 162874255

IUPAC(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
SMILESCN(CCc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1
InChIInChI=1S/C21H34N2O3/c1-23(13-12-16-8-4-2-5-9-16)20-18(26-19(15-24)21(20)25)14-22-17-10-6-3-7-11-17/h2,4-5,8-9,17-22,24-25H,3,6-7,10-15H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyDFTYQPPYGKMYJX-PLACYPQZSA-N
MW362.51 g/mol
LogP1.57
Rot. Bonds8

About (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol

(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol (PubChem CID 162874255) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
PubChem CID162874255
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
SMILESCN(CCc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1
InChIInChI=1S/C21H34N2O3/c1-23(13-12-16-8-4-2-5-9-16)20-18(26-19(15-24)21(20)25)14-22-17-10-6-3-7-11-17/h2,4-5,8-9,17-22,24-25H,3,6-7,10-15H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyDFTYQPPYGKMYJX-PLACYPQZSA-N
XLogP1.57
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol with MolForge

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Related Compounds

(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride
CID 146118932
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118881
N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 74578308
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
CID 146118861
(2S,3S,4S,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162796954
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 163167916
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol
CID 28962296
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118934
5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 74577760
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 162796952
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-thiophen-3-ylurea;hydrochloride
CID 146118874
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(propyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118843

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
The IUPAC name of (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol (CID 162874255) is (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol is CN(CCc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1.
What is the InChIKey of (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
The InChIKey is DFTYQPPYGKMYJX-PLACYPQZSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-23(13-12-16-8-4-2-5-9-16)20-18(26-19(15-24)21(20)25)14-22-17-10-6-3-7-11-17/h2,4-5,8-9,17-22,24-25H,3,6-7,10-15H2,1H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol has a molecular weight of 362.51 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol is sourced from PubChem (CID 162874255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).