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

C20H32N2O3 — CID 28962343

IUPAC(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1
InChIInChI=1S/C20H32N2O3/c1-22(13-15-8-4-2-5-9-15)19-17(25-18(14-23)20(19)24)12-21-16-10-6-3-7-11-16/h2,4-5,8-9,16-21,23-24H,3,6-7,10-14H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKeyBPYPSUMKVAVXIG-IYWMVGAKSA-N
MW348.49 g/mol
LogP1.53
Rot. Bonds7

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

(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 28962343) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID28962343
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1
InChIInChI=1S/C20H32N2O3/c1-22(13-15-8-4-2-5-9-15)19-17(25-18(14-23)20(19)24)12-21-16-10-6-3-7-11-16/h2,4-5,8-9,16-21,23-24H,3,6-7,10-14H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKeyBPYPSUMKVAVXIG-IYWMVGAKSA-N
XLogP1.53
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol (CID 28962343) is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol is CN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCCCC1.
What is the InChIKey of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is BPYPSUMKVAVXIG-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-22(13-15-8-4-2-5-9-15)19-17(25-18(14-23)20(19)24)12-21-16-10-6-3-7-11-16/h2,4-5,8-9,16-21,23-24H,3,6-7,10-14H2,1H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 348.49 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 28962343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).