dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate

C40H73N3O4S — CID 171634311

IUPACdec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate
SMILESCCCCCCCC#CCOC(=O)CCSCCC(NC(=O)C(CCCCCC)CCCCCCCC)C(=O)NCCN1CCCCC1
InChIInChI=1S/C40H73N3O4S/c1-4-7-10-13-15-16-18-24-33-47-38(44)28-35-48-34-27-37(40(46)41-29-32-43-30-22-19-23-31-43)42-39(45)36(25-20-12-9-6-3)26-21-17-14-11-8-5-2/h36-37H,4-17,19-23,25-35H2,1-3H3,(H,41,46)(H,42,45)
InChIKeyUNZGNGIYDILYGY-UHFFFAOYSA-N
MW692.11 g/mol
LogP8.83
Rot. Bonds30

About dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate

dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate (PubChem CID 171634311) has the molecular formula C40H73N3O4S and a molecular weight of 692.11 g/mol. Its IUPAC name is dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate.

Molecular Properties

Compound Namedec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate
PubChem CID171634311
Molecular FormulaC40H73N3O4S
Molecular Weight692.11 g/mol
Exact Mass691.53
IUPAC Namedec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate
SMILESCCCCCCCC#CCOC(=O)CCSCCC(NC(=O)C(CCCCCC)CCCCCCCC)C(=O)NCCN1CCCCC1
InChIInChI=1S/C40H73N3O4S/c1-4-7-10-13-15-16-18-24-33-47-38(44)28-35-48-34-27-37(40(46)41-29-32-43-30-22-19-23-31-43)42-39(45)36(25-20-12-9-6-3)26-21-17-14-11-8-5-2/h36-37H,4-17,19-23,25-35H2,1-3H3,(H,41,46)(H,42,45)
InChIKeyUNZGNGIYDILYGY-UHFFFAOYSA-N
XLogP8.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.11
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate with MolForge

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Related Compounds

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
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-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634339
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
2-ethyl-N-(2-pyrrolidin-1-ylethyl)hexanamide
CID 71199259
4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
2-piperidin-1-ylethyl N-(10-decylsulfanyldecyl)carbamate
CID 21260148

Frequently Asked Questions

What is the IUPAC name of dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate?
The IUPAC name of dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate (CID 171634311) is dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate.
What is the SMILES notation for dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate?
The canonical SMILES for dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate is CCCCCCCC#CCOC(=O)CCSCCC(NC(=O)C(CCCCCC)CCCCCCCC)C(=O)NCCN1CCCCC1.
What is the InChIKey of dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate?
The InChIKey is UNZGNGIYDILYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73N3O4S/c1-4-7-10-13-15-16-18-24-33-47-38(44)28-35-48-34-27-37(40(46)41-29-32-43-30-22-19-23-31-43)42-39(45)36(25-20-12-9-6-3)26-21-17-14-11-8-5-2/h36-37H,4-17,19-23,25-35H2,1-3H3,(H,41,46)(H,42,45).
What are the key properties of dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate?
dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate has a molecular weight of 692.11 g/mol, XLogP of 8.83, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate is sourced from PubChem (CID 171634311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).