non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate

C37H70N2O5S — CID 163183802

IUPACnon-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
SMILESCCCCCCC=CCOC(=O)CN(CC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)SCCCCN(C)C
InChIInChI=1S/C37H70N2O5S/c1-6-9-12-15-18-21-25-30-43-35(40)32-39(37(42)45-31-26-24-29-38(4)5)33-36(41)44-34(27-22-19-16-13-10-7-2)28-23-20-17-14-11-8-3/h21,25,34H,6-20,22-24,26-33H2,1-5H3
InChIKeyZPTCRTNVBPVOIQ-UHFFFAOYSA-N
MW655.04 g/mol
LogP9.97
Rot. Bonds31

About non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate

non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate (PubChem CID 163183802) has the molecular formula C37H70N2O5S and a molecular weight of 655.04 g/mol. Its IUPAC name is non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namenon-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
PubChem CID163183802
Molecular FormulaC37H70N2O5S
Molecular Weight655.04 g/mol
Exact Mass654.50
IUPAC Namenon-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
SMILESCCCCCCC=CCOC(=O)CN(CC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)SCCCCN(C)C
InChIInChI=1S/C37H70N2O5S/c1-6-9-12-15-18-21-25-30-43-35(40)32-39(37(42)45-31-26-24-29-38(4)5)33-36(41)44-34(27-22-19-16-13-10-7-2)28-23-20-17-14-11-8-3/h21,25,34H,6-20,22-24,26-33H2,1-5H3
InChIKeyZPTCRTNVBPVOIQ-UHFFFAOYSA-N
XLogP9.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.04
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate with MolForge

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Related Compounds

[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate
CID 170077175
[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 135130522
[(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
(2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid
CID 166728191
[(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
[(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] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(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-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 161077852

Frequently Asked Questions

What is the IUPAC name of non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate?
The IUPAC name of non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate (CID 163183802) is non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate?
The canonical SMILES for non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate is CCCCCCC=CCOC(=O)CN(CC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)SCCCCN(C)C.
What is the InChIKey of non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate?
The InChIKey is ZPTCRTNVBPVOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N2O5S/c1-6-9-12-15-18-21-25-30-43-35(40)32-39(37(42)45-31-26-24-29-38(4)5)33-36(41)44-34(27-22-19-16-13-10-7-2)28-23-20-17-14-11-8-3/h21,25,34H,6-20,22-24,26-33H2,1-5H3.
What are the key properties of non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate?
non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate has a molecular weight of 655.04 g/mol, XLogP of 9.97, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 163183802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).