(1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol

C32H44N2O6 — CID 134282696

IUPAC(1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol
SMILESCc1c(OCCCNCC(O)CO)cccc1-c1cccc(OCCCN[C@H](CO)[C@H](O)c2ccccc2)c1C
InChIInChI=1S/C32H44N2O6/c1-23-27(12-6-14-30(23)39-18-8-16-33-20-26(37)21-35)28-13-7-15-31(24(28)2)40-19-9-17-34-29(22-36)32(38)25-10-4-3-5-11-25/h3-7,10-15,26,29,32-38H,8-9,16-22H2,1-2H3/t26?,29-,32-/m1/s1
InChIKeyBHSNWSZEWNJHNI-GLHFHQIOSA-N
MW552.71 g/mol
LogP3.14
Rot. Bonds18

About (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol

(1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol (PubChem CID 134282696) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol
PubChem CID134282696
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Name(1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol
SMILESCc1c(OCCCNCC(O)CO)cccc1-c1cccc(OCCCN[C@H](CO)[C@H](O)c2ccccc2)c1C
InChIInChI=1S/C32H44N2O6/c1-23-27(12-6-14-30(23)39-18-8-16-33-20-26(37)21-35)28-13-7-15-31(24(28)2)40-19-9-17-34-29(22-36)32(38)25-10-4-3-5-11-25/h3-7,10-15,26,29,32-38H,8-9,16-22H2,1-2H3/t26?,29-,32-/m1/s1
InChIKeyBHSNWSZEWNJHNI-GLHFHQIOSA-N
XLogP3.14
TPSA123.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol?
The IUPAC name of (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol (CID 134282696) is (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol.
What is the SMILES notation for (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol?
The canonical SMILES for (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol is Cc1c(OCCCNCC(O)CO)cccc1-c1cccc(OCCCN[C@H](CO)[C@H](O)c2ccccc2)c1C.
What is the InChIKey of (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol?
The InChIKey is BHSNWSZEWNJHNI-GLHFHQIOSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-23-27(12-6-14-30(23)39-18-8-16-33-20-26(37)21-35)28-13-7-15-31(24(28)2)40-19-9-17-34-29(22-36)32(38)25-10-4-3-5-11-25/h3-7,10-15,26,29,32-38H,8-9,16-22H2,1-2H3/t26?,29-,32-/m1/s1.
What are the key properties of (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol?
(1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol has a molecular weight of 552.71 g/mol, XLogP of 3.14, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol is sourced from PubChem (CID 134282696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).