heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

C40H76N2O5S — CID 175534509

IUPACheptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCOC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(C)CC1CCC1
InChIInChI=1S/C40H76N2O5S/c1-5-8-11-14-17-26-37(27-18-15-12-9-6-2)47-39(44)29-22-32-42(31-21-28-38(43)46-33-19-16-13-10-7-3)40(45)48-34-23-30-41(4)35-36-24-20-25-36/h36-37H,5-35H2,1-4H3
InChIKeyYZJKIGQCGDKLKJ-UHFFFAOYSA-N
MW697.12 g/mol
LogP10.97
Rot. Bonds33

About heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (PubChem CID 175534509) has the molecular formula C40H76N2O5S and a molecular weight of 697.12 g/mol. Its IUPAC name is heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.

Molecular Properties

Compound Nameheptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
PubChem CID175534509
Molecular FormulaC40H76N2O5S
Molecular Weight697.12 g/mol
Exact Mass696.55
IUPAC Nameheptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
SMILESCCCCCCCOC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(C)CC1CCC1
InChIInChI=1S/C40H76N2O5S/c1-5-8-11-14-17-26-37(27-18-15-12-9-6-2)47-39(44)29-22-32-42(31-21-28-38(43)46-33-19-16-13-10-7-3)40(45)48-34-23-30-41(4)35-36-24-20-25-36/h36-37H,5-35H2,1-4H3
InChIKeyYZJKIGQCGDKLKJ-UHFFFAOYSA-N
XLogP10.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.12
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate with MolForge

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Related Compounds

pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875597
2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
CID 130346868
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
CID 142431594
pentadecan-8-yl 4-[[1-(iodomethyl)piperidin-3-yl]methylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 174235646
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
CID 176705048
nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 167362028
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
[(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

Frequently Asked Questions

What is the IUPAC name of heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The IUPAC name of heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (CID 175534509) is heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.
What is the SMILES notation for heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The canonical SMILES for heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is CCCCCCCOC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(C)CC1CCC1.
What is the InChIKey of heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
The InChIKey is YZJKIGQCGDKLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N2O5S/c1-5-8-11-14-17-26-37(27-18-15-12-9-6-2)47-39(44)29-22-32-42(31-21-28-38(43)46-33-19-16-13-10-7-3)40(45)48-34-23-30-41(4)35-36-24-20-25-36/h36-37H,5-35H2,1-4H3.
What are the key properties of heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?
heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate has a molecular weight of 697.12 g/mol, XLogP of 10.97, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is sourced from PubChem (CID 175534509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).