8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate

C40H79N3O6S — CID 171634571

IUPAC8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)NC(CCSCCC(=O)OCCCCCCCC(C)C)C(=O)NCCCN(CCO)CCO
InChIInChI=1S/C40H79N3O6S/c1-5-7-9-11-14-18-23-36(22-17-10-8-6-2)39(47)42-37(40(48)41-26-20-27-43(28-30-44)29-31-45)24-33-50-34-25-38(46)49-32-19-15-12-13-16-21-35(3)4/h35-37,44-45H,5-34H2,1-4H3,(H,41,48)(H,42,47)
InChIKeyISFAUZAJHOLNOF-UHFFFAOYSA-N
MW730.15 g/mol
LogP7.65
Rot. Bonds37

About 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate

8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate (PubChem CID 171634571) has the molecular formula C40H79N3O6S and a molecular weight of 730.15 g/mol. Its IUPAC name is 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate.

Molecular Properties

Compound Name8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
PubChem CID171634571
Molecular FormulaC40H79N3O6S
Molecular Weight730.15 g/mol
Exact Mass729.57
IUPAC Name8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)NC(CCSCCC(=O)OCCCCCCCC(C)C)C(=O)NCCCN(CCO)CCO
InChIInChI=1S/C40H79N3O6S/c1-5-7-9-11-14-18-23-36(22-17-10-8-6-2)39(47)42-37(40(48)41-26-20-27-43(28-30-44)29-31-45)24-33-50-34-25-38(46)49-32-19-15-12-13-16-21-35(3)4/h35-37,44-45H,5-34H2,1-4H3,(H,41,48)(H,42,47)
InChIKeyISFAUZAJHOLNOF-UHFFFAOYSA-N
XLogP7.65
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.15
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
CID 171634320
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634293
tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634402
2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634505
9-methyldecyl 3-[3-(9-methyldecoxy)-3-oxopropyl]sulfanylpropanoate
CID 121342282
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 167362028
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
8-[2-hydroxyethyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl 3-(hexyldisulfanyl)propanoate
CID 176758949

Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The IUPAC name of 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate (CID 171634571) is 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate.
What is the SMILES notation for 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The canonical SMILES for 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate is CCCCCCCCC(CCCCCC)C(=O)NC(CCSCCC(=O)OCCCCCCCC(C)C)C(=O)NCCCN(CCO)CCO.
What is the InChIKey of 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The InChIKey is ISFAUZAJHOLNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N3O6S/c1-5-7-9-11-14-18-23-36(22-17-10-8-6-2)39(47)42-37(40(48)41-26-20-27-43(28-30-44)29-31-45)24-33-50-34-25-38(46)49-32-19-15-12-13-16-21-35(3)4/h35-37,44-45H,5-34H2,1-4H3,(H,41,48)(H,42,47).
What are the key properties of 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate?
8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate has a molecular weight of 730.15 g/mol, XLogP of 7.65, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate is sourced from PubChem (CID 171634571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).