[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate

C43H77N3O5S — CID 156861424

IUPAC[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCN(CCCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCn1ccnc1C
InChIInChI=1S/C43H77N3O5S/c1-5-8-11-14-15-18-26-37-50-41(47)30-22-19-24-33-46(43(49)52-38-27-35-45-36-32-44-39(45)4)34-25-23-31-42(48)51-40(28-20-16-12-9-6-2)29-21-17-13-10-7-3/h18,26,32,36,40H,5-17,19-25,27-31,33-35,37-38H2,1-4H3/b26-18-
InChIKeyJIUQKQGCEWNSRT-ITYLOYPMSA-N
MW748.17 g/mol
LogP12.17
Rot. Bonds35

About [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate

[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate (PubChem CID 156861424) has the molecular formula C43H77N3O5S and a molecular weight of 748.17 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate
PubChem CID156861424
Molecular FormulaC43H77N3O5S
Molecular Weight748.17 g/mol
Exact Mass747.56
IUPAC Name[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCN(CCCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCn1ccnc1C
InChIInChI=1S/C43H77N3O5S/c1-5-8-11-14-15-18-26-37-50-41(47)30-22-19-24-33-46(43(49)52-38-27-35-45-36-32-44-39(45)4)34-25-23-31-42(48)51-40(28-20-16-12-9-6-2)29-21-17-13-10-7-3/h18,26,32,36,40H,5-17,19-25,27-31,33-35,37-38H2,1-4H3/b26-18-
InChIKeyJIUQKQGCEWNSRT-ITYLOYPMSA-N
XLogP12.17
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.17
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate
CID 165381302
[(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate
CID 165381315
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 135130503
[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096
[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
CID 161048224
[(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate
CID 170077045
[(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
CID 163941779
[(Z)-non-2-enyl] 6-[2-aminoethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
CID 159442835
[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 156647642
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate
CID 168736547
[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 135130522

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate?
The IUPAC name of [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate (CID 156861424) is [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate?
The canonical SMILES for [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate is CCCCCC/C=C\COC(=O)CCCCCN(CCCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCn1ccnc1C.
What is the InChIKey of [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate?
The InChIKey is JIUQKQGCEWNSRT-ITYLOYPMSA-N. The full InChI is InChI=1S/C43H77N3O5S/c1-5-8-11-14-15-18-26-37-50-41(47)30-22-19-24-33-46(43(49)52-38-27-35-45-36-32-44-39(45)4)34-25-23-31-42(48)51-40(28-20-16-12-9-6-2)29-21-17-13-10-7-3/h18,26,32,36,40H,5-17,19-25,27-31,33-35,37-38H2,1-4H3/b26-18-.
What are the key properties of [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate?
[(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate has a molecular weight of 748.17 g/mol, XLogP of 12.17, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 6-[3-(2-methylimidazol-1-yl)propylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate is sourced from PubChem (CID 156861424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).