2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate

C41H79N3O4S — CID 171634339

IUPAC2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)NC(CCSCCC(=O)OCC(CC)CCCC)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C41H79N3O4S/c1-6-10-13-15-17-18-20-22-25-36(24-21-19-16-14-11-7-2)40(46)43-38(41(47)42-37-26-30-44(5)31-27-37)28-32-49-33-29-39(45)48-34-35(9-4)23-12-8-3/h35-38H,6-34H2,1-5H3,(H,42,47)(H,43,46)
InChIKeyIUMJVOLZAQTNIY-UHFFFAOYSA-N
MW710.17 g/mol
LogP9.85
Rot. Bonds32

About 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate

2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate (PubChem CID 171634339) has the molecular formula C41H79N3O4S and a molecular weight of 710.17 g/mol. Its IUPAC name is 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
PubChem CID171634339
Molecular FormulaC41H79N3O4S
Molecular Weight710.17 g/mol
Exact Mass709.58
IUPAC Name2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)NC(CCSCCC(=O)OCC(CC)CCCC)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C41H79N3O4S/c1-6-10-13-15-17-18-20-22-25-36(24-21-19-16-14-11-7-2)40(46)43-38(41(47)42-37-26-30-44(5)31-27-37)28-32-49-33-29-39(45)48-34-35(9-4)23-12-8-3/h35-38H,6-34H2,1-5H3,(H,42,47)(H,43,46)
InChIKeyIUMJVOLZAQTNIY-UHFFFAOYSA-N
XLogP9.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.17
LogP ≤ 59.85
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

2-ethylhexyl 3-[4-[2-(diethylamino)ethylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634505
heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate
CID 171634414
tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
CID 171634320
dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate
CID 171634311
tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634402
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid
CID 87380356
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate (CID 171634339) is 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate is CCCCCCCCCCC(CCCCCCCC)C(=O)NC(CCSCCC(=O)OCC(CC)CCCC)C(=O)NC1CCN(C)CC1.
What is the InChIKey of 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The InChIKey is IUMJVOLZAQTNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79N3O4S/c1-6-10-13-15-17-18-20-22-25-36(24-21-19-16-14-11-7-2)40(46)43-38(41(47)42-37-26-30-44(5)31-27-37)28-32-49-33-29-39(45)48-34-35(9-4)23-12-8-3/h35-38H,6-34H2,1-5H3,(H,42,47)(H,43,46).
What are the key properties of 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate?
2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate has a molecular weight of 710.17 g/mol, XLogP of 9.85, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[4-[(1-methylpiperidin-4-yl)amino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate is sourced from PubChem (CID 171634339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).