hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate

C47H90N2O6S — CID 171634338

IUPAChexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)C(CCSCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C47H90N2O6S/c1-5-9-13-17-19-21-25-30-43(29-24-16-12-8-4)55-47(52)44(46(51)48-33-26-34-49-35-37-53-38-36-49)31-39-56-40-32-45(50)54-41-42(27-22-15-11-7-3)28-23-20-18-14-10-6-2/h42-44H,5-41H2,1-4H3,(H,48,51)
InChIKeyYQUVPDAUNNXNBG-UHFFFAOYSA-N
MW811.31 g/mol
LogP11.86
Rot. Bonds40

About hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate

hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate (PubChem CID 171634338) has the molecular formula C47H90N2O6S and a molecular weight of 811.31 g/mol. Its IUPAC name is hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate.

Molecular Properties

Compound Namehexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate
PubChem CID171634338
Molecular FormulaC47H90N2O6S
Molecular Weight811.31 g/mol
Exact Mass810.65
IUPAC Namehexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)C(CCSCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C47H90N2O6S/c1-5-9-13-17-19-21-25-30-43(29-24-16-12-8-4)55-47(52)44(46(51)48-33-26-34-49-35-37-53-38-36-49)31-39-56-40-32-45(50)54-41-42(27-22-15-11-7-3)28-23-20-18-14-10-6-2/h42-44H,5-41H2,1-4H3,(H,48,51)
InChIKeyYQUVPDAUNNXNBG-UHFFFAOYSA-N
XLogP11.86
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.31
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634358
heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate
CID 171634414
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
CID 171634320
(2S)-2-amino-N-(3-morpholin-4-ylpropyl)hexanamide
CID 93339966
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxy]-3-(1-icosan-10-yloxy-1-oxopropan-2-yl)sulfanylpropyl] octanoate
CID 175551763
2-(3-morpholin-4-ylpropanoyloxy)dodecyl 2-hexyldecanoate
CID 169320496
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
N'-(3-morpholin-4-ylpropyl)-N-octadecyloxamide
CID 18968645
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665

Frequently Asked Questions

What is the IUPAC name of hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate?
The IUPAC name of hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate (CID 171634338) is hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate.
What is the SMILES notation for hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate?
The canonical SMILES for hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate is CCCCCCCCCC(CCCCCC)OC(=O)C(CCSCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)NCCCN1CCOCC1.
What is the InChIKey of hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate?
The InChIKey is YQUVPDAUNNXNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N2O6S/c1-5-9-13-17-19-21-25-30-43(29-24-16-12-8-4)55-47(52)44(46(51)48-33-26-34-49-35-37-53-38-36-49)31-39-56-40-32-45(50)54-41-42(27-22-15-11-7-3)28-23-20-18-14-10-6-2/h42-44H,5-41H2,1-4H3,(H,48,51).
What are the key properties of hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate?
hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate has a molecular weight of 811.31 g/mol, XLogP of 11.86, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate is sourced from PubChem (CID 171634338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).