(9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide

C57H105N5O4 — CID 176754805

IUPAC(9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCC)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C)C
InChIInChI=1S/C57H105N5O4/c1-10-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-52(63)61(46-12-3)54(50(5)6)56(65)58-44-48-60(9)49-45-59-57(66)55(51(7)8)62(47-13-4)53(64)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-11-2/h20-23,26-29,50-51,54-55H,10-19,24-25,30-49H2,1-9H3,(H,58,65)(H,59,66)/b22-20-,23-21-,28-26-,29-27-
InChIKeyGCNQUPZNZCLXIW-RDHIOOFPSA-N
MW924.50 g/mol
LogP13.30
Rot. Bonds44

About (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide

(9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide (PubChem CID 176754805) has the molecular formula C57H105N5O4 and a molecular weight of 924.50 g/mol. Its IUPAC name is (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide
PubChem CID176754805
Molecular FormulaC57H105N5O4
Molecular Weight924.50 g/mol
Exact Mass923.82
IUPAC Name(9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCC)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C)C
InChIInChI=1S/C57H105N5O4/c1-10-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-52(63)61(46-12-3)54(50(5)6)56(65)58-44-48-60(9)49-45-59-57(66)55(51(7)8)62(47-13-4)53(64)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-11-2/h20-23,26-29,50-51,54-55H,10-19,24-25,30-49H2,1-9H3,(H,58,65)(H,59,66)/b22-20-,23-21-,28-26-,29-27-
InChIKeyGCNQUPZNZCLXIW-RDHIOOFPSA-N
XLogP13.30
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.50
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide 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

(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 176754736
(9Z,12Z)-N-(2-aminoethyl)-N-[1-[2-[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 170100173
(9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide
CID 170099165
(Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide
CID 176754738
(12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]octadeca-9,12-dienamide
CID 175954674
2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-N-[2-[2-[[2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethyl]-3-methylbutanamide
CID 176754714
(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide
CID 176754710
N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide
CID 146552015
N-[3-(dimethylamino)propyl]-N-[1-[3-[2-[2-[2-[[2-[3-(dimethylamino)propyl-octadecanoylamino]-3-methylbutanoyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-3-methyl-1-oxobutan-2-yl]octadecanamide
CID 170530500
N-[2-(dimethylamino)ethyl]icosa-5,8,11,14-tetraenamide
CID 90799931
(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid
CID 54276023
N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6455812

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide (CID 176754805) is (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCC)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C)C.
What is the InChIKey of (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide?
The InChIKey is GCNQUPZNZCLXIW-RDHIOOFPSA-N. The full InChI is InChI=1S/C57H105N5O4/c1-10-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-52(63)61(46-12-3)54(50(5)6)56(65)58-44-48-60(9)49-45-59-57(66)55(51(7)8)62(47-13-4)53(64)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-11-2/h20-23,26-29,50-51,54-55H,10-19,24-25,30-49H2,1-9H3,(H,58,65)(H,59,66)/b22-20-,23-21-,28-26-,29-27-.
What are the key properties of (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide?
(9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide has a molecular weight of 924.50 g/mol, XLogP of 13.30, 44 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide is sourced from PubChem (CID 176754805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).