heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate

C54H104N2O6S — CID 171634513

IUPACheptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCSCC(CC(=O)NCCCN1CCOCC1)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H104N2O6S/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-35-44-61-53(58)39-47-63-49-50(48-52(57)55-40-36-41-56-42-45-60-46-43-56)54(59)62-51(37-33-30-14-11-8-5-2)38-34-31-15-12-9-6-3/h50-51H,4-49H2,1-3H3,(H,55,57)
InChIKeyHNEAPMOWTMJJCY-UHFFFAOYSA-N
MW909.50 g/mol
LogP14.73
Rot. Bonds48

About heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate

heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate (PubChem CID 171634513) has the molecular formula C54H104N2O6S and a molecular weight of 909.50 g/mol. Its IUPAC name is heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
PubChem CID171634513
Molecular FormulaC54H104N2O6S
Molecular Weight909.50 g/mol
Exact Mass908.76
IUPAC Nameheptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCSCC(CC(=O)NCCCN1CCOCC1)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H104N2O6S/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-35-44-61-53(58)39-47-63-49-50(48-52(57)55-40-36-41-56-42-45-60-46-43-56)54(59)62-51(37-33-30-14-11-8-5-2)38-34-31-15-12-9-6-3/h50-51H,4-49H2,1-3H3,(H,55,57)
InChIKeyHNEAPMOWTMJJCY-UHFFFAOYSA-N
XLogP14.73
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.50
LogP ≤ 514.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634358
hexadecan-7-yl 4-[3-(2-hexyldecoxy)-3-oxopropyl]sulfanyl-2-(3-morpholin-4-ylpropylcarbamoyl)butanoate
CID 171634338
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
CID 171634320
2-morpholin-4-ylethyl octanoate
CID 23118480
N-(3-morpholin-4-ylpropyl)octadecanamide;phosphoric acid
CID 172692510
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate
CID 177270174
dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate
CID 176951985

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
The IUPAC name of heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate (CID 171634513) is heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate.
What is the SMILES notation for heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
The canonical SMILES for heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCSCC(CC(=O)NCCCN1CCOCC1)C(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
The InChIKey is HNEAPMOWTMJJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N2O6S/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-35-44-61-53(58)39-47-63-49-50(48-52(57)55-40-36-41-56-42-45-60-46-43-56)54(59)62-51(37-33-30-14-11-8-5-2)38-34-31-15-12-9-6-3/h50-51H,4-49H2,1-3H3,(H,55,57).
What are the key properties of heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate has a molecular weight of 909.50 g/mol, XLogP of 14.73, 48 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 2-[(3-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate is sourced from PubChem (CID 171634513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).