[(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

C47H86N4O8S2 — CID 164548479

IUPAC[(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)C(=O)OCCSSCCOC(=O)NCCN1CCN(C)CC1
InChIInChI=1S/C47H86N4O8S2/c1-4-6-8-10-12-20-26-38-56-44(52)28-22-16-14-18-24-31-51(32-25-19-15-17-23-29-45(53)57-39-27-21-13-11-9-7-5-2)47(55)59-41-43-61-60-42-40-58-46(54)48-30-33-50-36-34-49(3)35-37-50/h20-21,26-27H,4-19,22-25,28-43H2,1-3H3,(H,48,54)/b26-20-,27-21-
InChIKeyZFMFNOSRUSKTIC-AQPNWFMJSA-N
MW899.36 g/mol
LogP10.60
Rot. Bonds40

About [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

[(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (PubChem CID 164548479) has the molecular formula C47H86N4O8S2 and a molecular weight of 899.36 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
PubChem CID164548479
Molecular FormulaC47H86N4O8S2
Molecular Weight899.36 g/mol
Exact Mass898.59
IUPAC Name[(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)C(=O)OCCSSCCOC(=O)NCCN1CCN(C)CC1
InChIInChI=1S/C47H86N4O8S2/c1-4-6-8-10-12-20-26-38-56-44(52)28-22-16-14-18-24-31-51(32-25-19-15-17-23-29-45(53)57-39-27-21-13-11-9-7-5-2)47(55)59-41-43-61-60-42-40-58-46(54)48-30-33-50-36-34-49(3)35-37-50/h20-21,26-27H,4-19,22-25,28-43H2,1-3H3,(H,48,54)/b26-20-,27-21-
InChIKeyZFMFNOSRUSKTIC-AQPNWFMJSA-N
XLogP10.60
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.36
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate with MolForge

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Related Compounds

nonyl 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 164548464
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 118084754
4-[2-[2-[4-(azepan-1-yl)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl-[4-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxybutyl]amino]butyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 176670595
[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate
CID 155137405
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
[(Z)-undec-2-enyl] 6-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[6-oxo-6-[(E)-undec-2-enoxy]hexyl]amino]hexanoate
CID 118084758
1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 70252901
2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 163284814
[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54379802

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (CID 164548479) is [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)C(=O)OCCSSCCOC(=O)NCCN1CCN(C)CC1.
What is the InChIKey of [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The InChIKey is ZFMFNOSRUSKTIC-AQPNWFMJSA-N. The full InChI is InChI=1S/C47H86N4O8S2/c1-4-6-8-10-12-20-26-38-56-44(52)28-22-16-14-18-24-31-51(32-25-19-15-17-23-29-45(53)57-39-27-21-13-11-9-7-5-2)47(55)59-41-43-61-60-42-40-58-46(54)48-30-33-50-36-34-49(3)35-37-50/h20-21,26-27H,4-19,22-25,28-43H2,1-3H3,(H,48,54)/b26-20-,27-21-.
What are the key properties of [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
[(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate has a molecular weight of 899.36 g/mol, XLogP of 10.60, 40 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[2-[2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyloxy]ethyldisulfanyl]ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 164548479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).