[(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate

C48H97N5O4 — CID 59609064

IUPAC[(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)NCCCN(C)CCCCN(C)CCCNC)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H97N5O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36-46(57-48(56)50-39-35-43-53(5)41-33-32-40-52(4)42-34-38-49-3)45(44-54)51-47(55)37-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,36,45-46,49,54H,6-29,31-35,37-44H2,1-5H3,(H,50,56)(H,51,55)/b36-30+/t45-,46+/m0/s1
InChIKeyUUBFLUZLJSXODW-XPRCHEKFSA-N
MW808.33 g/mol
LogP10.94
Rot. Bonds44

About [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate

[(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate (PubChem CID 59609064) has the molecular formula C48H97N5O4 and a molecular weight of 808.33 g/mol. Its IUPAC name is [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate.

Molecular Properties

Compound Name[(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate
PubChem CID59609064
Molecular FormulaC48H97N5O4
Molecular Weight808.33 g/mol
Exact Mass807.75
IUPAC Name[(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)NCCCN(C)CCCCN(C)CCCNC)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H97N5O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36-46(57-48(56)50-39-35-43-53(5)41-33-32-40-52(4)42-34-38-49-3)45(44-54)51-47(55)37-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,36,45-46,49,54H,6-29,31-35,37-44H2,1-5H3,(H,50,56)(H,51,55)/b36-30+/t45-,46+/m0/s1
InChIKeyUUBFLUZLJSXODW-XPRCHEKFSA-N
XLogP10.94
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.33
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
CID 10579584
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide
CID 138134010
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
CID 134760225
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadec-9-enamide
CID 138232599
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide
CID 138131100
(E)-N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]heptadec-9-enamide
CID 134760738
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138252214
(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide
CID 138249187
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide
CID 134743621
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
CID 138299222
(Z)-N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide
CID 171405912
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide
CID 138133966

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate?
The IUPAC name of [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate (CID 59609064) is [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate.
What is the SMILES notation for [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate?
The canonical SMILES for [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)NCCCN(C)CCCCN(C)CCCNC)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate?
The InChIKey is UUBFLUZLJSXODW-XPRCHEKFSA-N. The full InChI is InChI=1S/C48H97N5O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36-46(57-48(56)50-39-35-43-53(5)41-33-32-40-52(4)42-34-38-49-3)45(44-54)51-47(55)37-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,36,45-46,49,54H,6-29,31-35,37-44H2,1-5H3,(H,50,56)(H,51,55)/b36-30+/t45-,46+/m0/s1.
What are the key properties of [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate?
[(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate has a molecular weight of 808.33 g/mol, XLogP of 10.94, 44 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] N-[3-[methyl-[4-[methyl-[3-(methylamino)propyl]amino]butyl]amino]propyl]carbamate is sourced from PubChem (CID 59609064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).