tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate

C43H83N3O4S — CID 171634320

IUPACtridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
SMILESCCCCCCCCCCCCCOC(=O)CCSCCC(NC(=O)C(CCCCCC)CCCCCCCC)C(=O)NCCCN1CCCC1
InChIInChI=1S/C43H83N3O4S/c1-4-7-10-13-15-16-17-18-19-21-26-36-50-41(47)31-38-51-37-30-40(43(49)44-32-27-35-46-33-24-25-34-46)45-42(48)39(28-22-12-9-6-3)29-23-20-14-11-8-5-2/h39-40H,4-38H2,1-3H3,(H,44,49)(H,45,48)
InChIKeyMJTCOIZGIJEZRC-UHFFFAOYSA-N
MW738.22 g/mol
LogP10.78
Rot. Bonds37

About tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate

tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate (PubChem CID 171634320) has the molecular formula C43H83N3O4S and a molecular weight of 738.22 g/mol. Its IUPAC name is tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate.

Molecular Properties

Compound Nametridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
PubChem CID171634320
Molecular FormulaC43H83N3O4S
Molecular Weight738.22 g/mol
Exact Mass737.61
IUPAC Nametridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
SMILESCCCCCCCCCCCCCOC(=O)CCSCCC(NC(=O)C(CCCCCC)CCCCCCCC)C(=O)NCCCN1CCCC1
InChIInChI=1S/C43H83N3O4S/c1-4-7-10-13-15-16-17-18-19-21-26-36-50-41(47)31-38-51-37-30-40(43(49)44-32-27-35-46-33-24-25-34-46)45-42(48)39(28-22-12-9-6-3)29-23-20-14-11-8-5-2/h39-40H,4-38H2,1-3H3,(H,44,49)(H,45,48)
InChIKeyMJTCOIZGIJEZRC-UHFFFAOYSA-N
XLogP10.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.22
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate
CID 171634311
8-methylnonyl 3-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634571
tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634402
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634293
pentyl 3-(2-piperidin-1-ylethylsulfanyl)propanoate
CID 170534095
7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate
CID 178080997
2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634505
2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634339
heptadecan-9-yl 2-[(3-hexoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634332
heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634513
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634358

Frequently Asked Questions

What is the IUPAC name of tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate?
The IUPAC name of tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate (CID 171634320) is tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate.
What is the SMILES notation for tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate?
The canonical SMILES for tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate is CCCCCCCCCCCCCOC(=O)CCSCCC(NC(=O)C(CCCCCC)CCCCCCCC)C(=O)NCCCN1CCCC1.
What is the InChIKey of tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate?
The InChIKey is MJTCOIZGIJEZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H83N3O4S/c1-4-7-10-13-15-16-17-18-19-21-26-36-50-41(47)31-38-51-37-30-40(43(49)44-32-27-35-46-33-24-25-34-46)45-42(48)39(28-22-12-9-6-3)29-23-20-14-11-8-5-2/h39-40H,4-38H2,1-3H3,(H,44,49)(H,45,48).
What are the key properties of tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate?
tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate has a molecular weight of 738.22 g/mol, XLogP of 10.78, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate is sourced from PubChem (CID 171634320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).