(2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol

C23H39NO5 — CID 135017289

IUPAC(2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol
SMILESCC(C)(C)O[C@H]1[C@H]([C@@H](CO)[C@H](O)CO)N(Cc2ccccc2)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C23H39NO5/c1-22(2,3)28-19-13-24(12-16-10-8-7-9-11-16)20(17(14-25)18(27)15-26)21(19)29-23(4,5)6/h7-11,17-21,25-27H,12-15H2,1-6H3/t17-,18+,19-,20-,21+/m0/s1
InChIKeyNPVCBLFQDCZTBK-HGJUEJDCSA-N
MW409.57 g/mol
LogP2.20
Rot. Bonds8

About (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol

(2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol (PubChem CID 135017289) has the molecular formula C23H39NO5 and a molecular weight of 409.57 g/mol. Its IUPAC name is (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol
PubChem CID135017289
Molecular FormulaC23H39NO5
Molecular Weight409.57 g/mol
Exact Mass409.28
IUPAC Name(2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol
SMILESCC(C)(C)O[C@H]1[C@H]([C@@H](CO)[C@H](O)CO)N(Cc2ccccc2)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C23H39NO5/c1-22(2,3)28-19-13-24(12-16-10-8-7-9-11-16)20(17(14-25)18(27)15-26)21(19)29-23(4,5)6/h7-11,17-21,25-27H,12-15H2,1-6H3/t17-,18+,19-,20-,21+/m0/s1
InChIKeyNPVCBLFQDCZTBK-HGJUEJDCSA-N
XLogP2.20
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol with MolForge

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Launch Full Analysis

Related Compounds

1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961248
(2R,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-(phenylmethyl)-, (2S-(22alpha(R*),3beta,4beta))-
CID 451999
(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
N-Benzyl-1,4-dideoxy-1,4-imino-D-glucitol
CID 451995
N-Benzyl-1,4-dideoxy-1,4-imino-D-allitol
CID 452014
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(2S,3S,4R)-1-benzyl-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol
CID 14101285
(2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 46199127
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 28962343

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol?
The IUPAC name of (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol (CID 135017289) is (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol.
What is the SMILES notation for (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol?
The canonical SMILES for (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol is CC(C)(C)O[C@H]1[C@H]([C@@H](CO)[C@H](O)CO)N(Cc2ccccc2)C[C@@H]1OC(C)(C)C.
What is the InChIKey of (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol?
The InChIKey is NPVCBLFQDCZTBK-HGJUEJDCSA-N. The full InChI is InChI=1S/C23H39NO5/c1-22(2,3)28-19-13-24(12-16-10-8-7-9-11-16)20(17(14-25)18(27)15-26)21(19)29-23(4,5)6/h7-11,17-21,25-27H,12-15H2,1-6H3/t17-,18+,19-,20-,21+/m0/s1.
What are the key properties of (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol?
(2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol has a molecular weight of 409.57 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]butane-1,2,4-triol is sourced from PubChem (CID 135017289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).