(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride

C29H36Cl4N2O3 — CID 146118553

IUPAC(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1cccc(Cl)c1)Cc1cccc(Cl)c1.Cl.Cl
InChIInChI=1S/C29H34Cl2N2O3.2ClH/c1-32(14-13-21-7-3-2-4-8-21)28-26(36-27(20-34)29(28)35)19-33(17-22-9-5-11-24(30)15-22)18-23-10-6-12-25(31)16-23;;/h2-12,15-16,26-29,34-35H,13-14,17-20H2,1H3;2*1H/t26-,27+,28+,29-;;/m1../s1
InChIKeyAPAPKSAHIGOSSK-OOIIIJMQSA-N
MW602.43 g/mol
LogP5.50
Rot. Bonds11

About (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride

(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride (PubChem CID 146118553) has the molecular formula C29H36Cl4N2O3 and a molecular weight of 602.43 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride
PubChem CID146118553
Molecular FormulaC29H36Cl4N2O3
Molecular Weight602.43 g/mol
Exact Mass600.15
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1cccc(Cl)c1)Cc1cccc(Cl)c1.Cl.Cl
InChIInChI=1S/C29H34Cl2N2O3.2ClH/c1-32(14-13-21-7-3-2-4-8-21)28-26(36-27(20-34)29(28)35)19-33(17-22-9-5-11-24(30)15-22)18-23-10-6-12-25(31)16-23;;/h2-12,15-16,26-29,34-35H,13-14,17-20H2,1H3;2*1H/t26-,27+,28+,29-;;/m1../s1
InChIKeyAPAPKSAHIGOSSK-OOIIIJMQSA-N
XLogP5.50
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.43
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 74577760
(2S,3S,4S,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162796954
(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162874255
(2S,3S,4S,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 28961215
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
CID 146118861
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 163167916
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,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118934
2-[(3-chlorophenyl)methyl-ethylamino]ethanol
CID 60685456
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride
CID 146118932
N-[(3-chlorophenyl)methyl]-N-ethylethanamine
CID 21325551
(2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 45361257

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride (CID 146118553) is (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride is CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1cccc(Cl)c1)Cc1cccc(Cl)c1.Cl.Cl.
What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride?
The InChIKey is APAPKSAHIGOSSK-OOIIIJMQSA-N. The full InChI is InChI=1S/C29H34Cl2N2O3.2ClH/c1-32(14-13-21-7-3-2-4-8-21)28-26(36-27(20-34)29(28)35)19-33(17-22-9-5-11-24(30)15-22)18-23-10-6-12-25(31)16-23;;/h2-12,15-16,26-29,34-35H,13-14,17-20H2,1H3;2*1H/t26-,27+,28+,29-;;/m1../s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride?
(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride has a molecular weight of 602.43 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride is sourced from PubChem (CID 146118553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).