(1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol

C33H50N2O7 — CID 134298916

IUPAC(1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol
SMILESCC[C@H]1C[C@@H](NCCCOc2cccc(-c3cccc(OCCCN[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c3C)c2C)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H50N2O7/c1-4-22-17-26(32(39)30(22)37)34-13-7-15-41-28-11-5-9-24(20(28)2)25-10-6-12-29(21(25)3)42-16-8-14-35-27-18-23(19-36)31(38)33(27)40/h5-6,9-12,22-23,26-27,30-40H,4,7-8,13-19H2,1-3H3/t22-,23+,26+,27+,30+,31+,32-,33-/m0/s1
InChIKeyDXXITXOHQAYTGS-VWSJUMBPSA-N
MW586.77 g/mol
LogP2.31
Rot. Bonds15

About (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol (PubChem CID 134298916) has the molecular formula C33H50N2O7 and a molecular weight of 586.77 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol
PubChem CID134298916
Molecular FormulaC33H50N2O7
Molecular Weight586.77 g/mol
Exact Mass586.36
IUPAC Name(1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol
SMILESCC[C@H]1C[C@@H](NCCCOc2cccc(-c3cccc(OCCCN[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c3C)c2C)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H50N2O7/c1-4-22-17-26(32(39)30(22)37)34-13-7-15-41-28-11-5-9-24(20(28)2)25-10-6-12-29(21(25)3)42-16-8-14-35-27-18-23(19-36)31(38)33(27)40/h5-6,9-12,22-23,26-27,30-40H,4,7-8,13-19H2,1-3H3/t22-,23+,26+,27+,30+,31+,32-,33-/m0/s1
InChIKeyDXXITXOHQAYTGS-VWSJUMBPSA-N
XLogP2.31
TPSA143.67 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 52.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol (CID 134298916) is (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol is CC[C@H]1C[C@@H](NCCCOc2cccc(-c3cccc(OCCCN[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)c3C)c2C)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol?
The InChIKey is DXXITXOHQAYTGS-VWSJUMBPSA-N. The full InChI is InChI=1S/C33H50N2O7/c1-4-22-17-26(32(39)30(22)37)34-13-7-15-41-28-11-5-9-24(20(28)2)25-10-6-12-29(21(25)3)42-16-8-14-35-27-18-23(19-36)31(38)33(27)40/h5-6,9-12,22-23,26-27,30-40H,4,7-8,13-19H2,1-3H3/t22-,23+,26+,27+,30+,31+,32-,33-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol has a molecular weight of 586.77 g/mol, XLogP of 2.31, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[3-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-ethylcyclopentane-1,2-diol is sourced from PubChem (CID 134298916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).