[(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

C73H139N5O9S2 — CID 177335725

IUPAC[(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCSSCCC(NC(=O)CCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)C(=O)NCCCCN1CCOCC1
InChIInChI=1S/C73H139N5O9S2/c1-5-9-13-17-21-31-42-59-86-71(82)47-35-27-23-29-38-52-76(53-39-30-24-28-36-48-72(83)87-60-43-32-22-18-14-10-6-2)55-41-44-63-88-89-64-50-69(73(84)74-51-37-40-54-77-57-61-85-62-58-77)75-70(81)49-56-78(65-67(79)45-33-25-19-15-11-7-3)66-68(80)46-34-26-20-16-12-8-4/h31-32,42-43,67-69,79-80H,5-30,33-41,44-66H2,1-4H3,(H,74,84)(H,75,81)/b42-31-,43-32-
InChIKeyZDIMYEFSSZRSEZ-SVFZKJKBSA-N
MW1295.07 g/mol
LogP16.29
Rot. Bonds67

About [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

[(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (PubChem CID 177335725) has the molecular formula C73H139N5O9S2 and a molecular weight of 1295.07 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
PubChem CID177335725
Molecular FormulaC73H139N5O9S2
Molecular Weight1295.07 g/mol
Exact Mass1294.00
IUPAC Name[(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCSSCCC(NC(=O)CCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)C(=O)NCCCCN1CCOCC1
InChIInChI=1S/C73H139N5O9S2/c1-5-9-13-17-21-31-42-59-86-71(82)47-35-27-23-29-38-52-76(53-39-30-24-28-36-48-72(83)87-60-43-32-22-18-14-10-6-2)55-41-44-63-88-89-64-50-69(73(84)74-51-37-40-54-77-57-61-85-62-58-77)75-70(81)49-56-78(65-67(79)45-33-25-19-15-11-7-3)66-68(80)46-34-26-20-16-12-8-4/h31-32,42-43,67-69,79-80H,5-30,33-41,44-66H2,1-4H3,(H,74,84)(H,75,81)/b42-31-,43-32-
InChIKeyZDIMYEFSSZRSEZ-SVFZKJKBSA-N
XLogP16.29
TPSA170.21 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds67
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.07
LogP ≤ 516.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate 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

[(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 177335802
[(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate
CID 177335735
heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate
CID 177335731
2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078336
2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate
CID 174190943
heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177335784
2-[4-[2-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
CID 170650309
2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate
CID 174191595
2-[4-[2-[4-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
CID 170650314
2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
CID 174190986
2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
CID 170650343
2-[4-[2-[3-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 163292505

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (CID 177335725) is [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCSSCCC(NC(=O)CCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)C(=O)NCCCCN1CCOCC1.
What is the InChIKey of [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The InChIKey is ZDIMYEFSSZRSEZ-SVFZKJKBSA-N. The full InChI is InChI=1S/C73H139N5O9S2/c1-5-9-13-17-21-31-42-59-86-71(82)47-35-27-23-29-38-52-76(53-39-30-24-28-36-48-72(83)87-60-43-32-22-18-14-10-6-2)55-41-44-63-88-89-64-50-69(73(84)74-51-37-40-54-77-57-61-85-62-58-77)75-70(81)49-56-78(65-67(79)45-33-25-19-15-11-7-3)66-68(80)46-34-26-20-16-12-8-4/h31-32,42-43,67-69,79-80H,5-30,33-41,44-66H2,1-4H3,(H,74,84)(H,75,81)/b42-31-,43-32-.
What are the key properties of [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
[(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate has a molecular weight of 1295.07 g/mol, XLogP of 16.29, 67 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 177335725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).