3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol

C32H53N3O6 — CID 23467796

IUPAC3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol
SMILESOCC(O)CN(CCCNC(CCc1ccccc1)CCc1ccccc1)CCCN(CC(O)CO)CC(O)CO
InChIInChI=1S/C32H53N3O6/c36-24-30(39)21-34(19-8-20-35(22-31(40)25-37)23-32(41)26-38)18-7-17-33-29(15-13-27-9-3-1-4-10-27)16-14-28-11-5-2-6-12-28/h1-6,9-12,29-33,36-41H,7-8,13-26H2
InChIKeyPKYRFVKMKWGVET-UHFFFAOYSA-N
MW575.79 g/mol
LogP0.65
Rot. Bonds24

About 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol

3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol (PubChem CID 23467796) has the molecular formula C32H53N3O6 and a molecular weight of 575.79 g/mol. Its IUPAC name is 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol
PubChem CID23467796
Molecular FormulaC32H53N3O6
Molecular Weight575.79 g/mol
Exact Mass575.39
IUPAC Name3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol
SMILESOCC(O)CN(CCCNC(CCc1ccccc1)CCc1ccccc1)CCCN(CC(O)CO)CC(O)CO
InChIInChI=1S/C32H53N3O6/c36-24-30(39)21-34(19-8-20-35(22-31(40)25-37)23-32(41)26-38)18-7-17-33-29(15-13-27-9-3-1-4-10-27)16-14-28-11-5-2-6-12-28/h1-6,9-12,29-33,36-41H,7-8,13-26H2
InChIKeyPKYRFVKMKWGVET-UHFFFAOYSA-N
XLogP0.65
TPSA139.89 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 50.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol?
The IUPAC name of 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol (CID 23467796) is 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol is OCC(O)CN(CCCNC(CCc1ccccc1)CCc1ccccc1)CCCN(CC(O)CO)CC(O)CO.
What is the InChIKey of 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol?
The InChIKey is PKYRFVKMKWGVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O6/c36-24-30(39)21-34(19-8-20-35(22-31(40)25-37)23-32(41)26-38)18-7-17-33-29(15-13-27-9-3-1-4-10-27)16-14-28-11-5-2-6-12-28/h1-6,9-12,29-33,36-41H,7-8,13-26H2.
What are the key properties of 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol?
3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol has a molecular weight of 575.79 g/mol, XLogP of 0.65, 24 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(2,3-dihydroxypropyl)amino]propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol is sourced from PubChem (CID 23467796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).