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

C32H48N2O8 — CID 142298846

IUPACtrans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1c(OCCCNC2C[C@H](CO)[C@@H](O)C2O)cccc1-c1cccc(OCCCNC2C[C@H](CO)[C@@H](O)[C@H]2O)c1C
InChIInChI=1S/C32H48N2O8/c1-19-23(7-3-9-27(19)41-13-5-11-33-25-15-21(17-35)29(37)31(25)39)24-8-4-10-28(20(24)2)42-14-6-12-34-26-16-22(18-36)30(38)32(26)40/h3-4,7-10,21-22,25-26,29-40H,5-6,11-18H2,1-2H3/t21-,22-,25?,26?,29-,30-,31+,32?/m1/s1
InChIKeyXUSQORSTCKZQDZ-UANBXJRNSA-N
MW588.74 g/mol
LogP0.89
Rot. Bonds15

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

trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 142298846) has the molecular formula C32H48N2O8 and a molecular weight of 588.74 g/mol. Its IUPAC name is trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Nametrans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID142298846
Molecular FormulaC32H48N2O8
Molecular Weight588.74 g/mol
Exact Mass588.34
IUPAC Nametrans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1c(OCCCNC2C[C@H](CO)[C@@H](O)C2O)cccc1-c1cccc(OCCCNC2C[C@H](CO)[C@@H](O)[C@H]2O)c1C
InChIInChI=1S/C32H48N2O8/c1-19-23(7-3-9-27(19)41-13-5-11-33-25-15-21(17-35)29(37)31(25)39)24-8-4-10-28(20(24)2)42-14-6-12-34-26-16-22(18-36)30(38)32(26)40/h3-4,7-10,21-22,25-26,29-40H,5-6,11-18H2,1-2H3/t21-,22-,25?,26?,29-,30-,31+,32?/m1/s1
InChIKeyXUSQORSTCKZQDZ-UANBXJRNSA-N
XLogP0.89
TPSA163.90 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 50.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 142298846) is trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1c(OCCCNC2C[C@H](CO)[C@@H](O)C2O)cccc1-c1cccc(OCCCNC2C[C@H](CO)[C@@H](O)[C@H]2O)c1C.
What is the InChIKey of trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is XUSQORSTCKZQDZ-UANBXJRNSA-N. The full InChI is InChI=1S/C32H48N2O8/c1-19-23(7-3-9-27(19)41-13-5-11-33-25-15-21(17-35)29(37)31(25)39)24-8-4-10-28(20(24)2)42-14-6-12-34-26-16-22(18-36)30(38)32(26)40/h3-4,7-10,21-22,25-26,29-40H,5-6,11-18H2,1-2H3/t21-,22-,25?,26?,29-,30-,31+,32?/m1/s1.
What are the key properties of trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 588.74 g/mol, XLogP of 0.89, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,5R)-3-[3-[3-[3-[3-[[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 142298846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).