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

C29H47N3O4 — CID 23467799

IUPAC3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol
SMILESOCC(O)CN(CCCNC(CO)CO)CCCNC(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C29H47N3O4/c33-22-28(23-34)31-18-8-20-32(21-29(36)24-35)19-7-17-30-27(15-13-25-9-3-1-4-10-25)16-14-26-11-5-2-6-12-26/h1-6,9-12,27-31,33-36H,7-8,13-24H2
InChIKeyDVNUNVZVVXVCQR-UHFFFAOYSA-N
MW501.71 g/mol
LogP1.59
Rot. Bonds21

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

3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol (PubChem CID 23467799) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is 3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol
PubChem CID23467799
Molecular FormulaC29H47N3O4
Molecular Weight501.71 g/mol
Exact Mass501.36
IUPAC Name3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol
SMILESOCC(O)CN(CCCNC(CO)CO)CCCNC(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C29H47N3O4/c33-22-28(23-34)31-18-8-20-32(21-29(36)24-35)19-7-17-30-27(15-13-25-9-3-1-4-10-25)16-14-26-11-5-2-6-12-26/h1-6,9-12,27-31,33-36H,7-8,13-24H2
InChIKeyDVNUNVZVVXVCQR-UHFFFAOYSA-N
XLogP1.59
TPSA108.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol?
The IUPAC name of 3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol (CID 23467799) is 3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol is OCC(O)CN(CCCNC(CO)CO)CCCNC(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of 3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol?
The InChIKey is DVNUNVZVVXVCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O4/c33-22-28(23-34)31-18-8-20-32(21-29(36)24-35)19-7-17-30-27(15-13-25-9-3-1-4-10-25)16-14-26-11-5-2-6-12-26/h1-6,9-12,27-31,33-36H,7-8,13-24H2.
What are the key properties of 3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol?
3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol has a molecular weight of 501.71 g/mol, XLogP of 1.59, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dihydroxypropan-2-ylamino)propyl-[3-(1,5-diphenylpentan-3-ylamino)propyl]amino]propane-1,2-diol is sourced from PubChem (CID 23467799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).