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

C20H34Cl2N2O4 — CID 146118881

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1.Cl.Cl
InChIInChI=1S/C20H32N2O4.2ClH/c1-22(10-7-15-5-3-2-4-6-15)19-17(26-18(14-23)20(19)24)13-21-16-8-11-25-12-9-16;;/h2-6,16-21,23-24H,7-14H2,1H3;2*1H/t17-,18+,19+,20-;;/m1../s1
InChIKeyOPDTVSYSCNPFTF-LEJBVRNYSA-N
MW437.41 g/mol
LogP1.26
Rot. Bonds8

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

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride (PubChem CID 146118881) has the molecular formula C20H34Cl2N2O4 and a molecular weight of 437.41 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
PubChem CID146118881
Molecular FormulaC20H34Cl2N2O4
Molecular Weight437.41 g/mol
Exact Mass436.19
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1.Cl.Cl
InChIInChI=1S/C20H32N2O4.2ClH/c1-22(10-7-15-5-3-2-4-6-15)19-17(26-18(14-23)20(19)24)13-21-16-8-11-25-12-9-16;;/h2-6,16-21,23-24H,7-14H2,1H3;2*1H/t17-,18+,19+,20-;;/m1../s1
InChIKeyOPDTVSYSCNPFTF-LEJBVRNYSA-N
XLogP1.26
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162874255
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(propyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118843
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride
CID 146118932
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
CID 146118861
N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 74578308
(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,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118934
(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
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)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol;dihydrochloride
CID 146118553
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 162796952

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride (CID 146118881) is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride is CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1.Cl.Cl.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride?
The InChIKey is OPDTVSYSCNPFTF-LEJBVRNYSA-N. The full InChI is InChI=1S/C20H32N2O4.2ClH/c1-22(10-7-15-5-3-2-4-6-15)19-17(26-18(14-23)20(19)24)13-21-16-8-11-25-12-9-16;;/h2-6,16-21,23-24H,7-14H2,1H3;2*1H/t17-,18+,19+,20-;;/m1../s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride?
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride has a molecular weight of 437.41 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride is sourced from PubChem (CID 146118881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).