tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate

C45H89N3O4S — CID 171634402

IUPACtridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCCCCCCCCCCOC(=O)CCSCCC(NC(=O)C(CCCCCCCC)CCCCCCCCCC)C(=O)N(C)CCN(C)C
InChIInChI=1S/C45H89N3O4S/c1-7-10-13-16-19-21-22-23-25-28-31-38-52-43(49)35-40-53-39-34-42(45(51)48(6)37-36-47(4)5)46-44(50)41(32-29-26-18-15-12-9-3)33-30-27-24-20-17-14-11-8-2/h41-42H,7-40H2,1-6H3,(H,46,50)
InChIKeyLIYVJTSHXPWYSU-UHFFFAOYSA-N
MW768.29 g/mol
LogP11.76
Rot. Bonds40

About tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate

tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate (PubChem CID 171634402) has the molecular formula C45H89N3O4S and a molecular weight of 768.29 g/mol. Its IUPAC name is tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate.

Molecular Properties

Compound Nametridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
PubChem CID171634402
Molecular FormulaC45H89N3O4S
Molecular Weight768.29 g/mol
Exact Mass767.66
IUPAC Nametridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCCCCCCCCCCOC(=O)CCSCCC(NC(=O)C(CCCCCCCC)CCCCCCCCCC)C(=O)N(C)CCN(C)C
InChIInChI=1S/C45H89N3O4S/c1-7-10-13-16-19-21-22-23-25-28-31-38-52-43(49)35-40-53-39-34-42(45(51)48(6)37-36-47(4)5)46-44(50)41(32-29-26-18-15-12-9-3)33-30-27-24-20-17-14-11-8-2/h41-42H,7-40H2,1-6H3,(H,46,50)
InChIKeyLIYVJTSHXPWYSU-UHFFFAOYSA-N
XLogP11.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.29
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634293
8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634571
tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
CID 171634320
2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634505
CID 173301944
CID 173301944
N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal
CID 171634572
dodecyl 3-(dimethylamino)propanoate
CID 11483031
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate
CID 171634311
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
butyl 3-decylsulfanylpropanoate
CID 170856947
hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate
CID 158594618

Frequently Asked Questions

What is the IUPAC name of tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The IUPAC name of tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate (CID 171634402) is tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate.
What is the SMILES notation for tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The canonical SMILES for tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate is CCCCCCCCCCCCCOC(=O)CCSCCC(NC(=O)C(CCCCCCCC)CCCCCCCCCC)C(=O)N(C)CCN(C)C.
What is the InChIKey of tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The InChIKey is LIYVJTSHXPWYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N3O4S/c1-7-10-13-16-19-21-22-23-25-28-31-38-52-43(49)35-40-53-39-34-42(45(51)48(6)37-36-47(4)5)46-44(50)41(32-29-26-18-15-12-9-3)33-30-27-24-20-17-14-11-8-2/h41-42H,7-40H2,1-6H3,(H,46,50).
What are the key properties of tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate has a molecular weight of 768.29 g/mol, XLogP of 11.76, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate is sourced from PubChem (CID 171634402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).