heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate

C40H76N2O6S — CID 171634358

IUPACheptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)C(CSCCC(=O)OCCCCCC(C)C)CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C40H76N2O6S/c1-5-7-9-11-13-17-22-37(23-18-14-12-10-8-6-2)48-40(45)36(33-38(43)41-25-20-26-42-27-30-46-31-28-42)34-49-32-24-39(44)47-29-19-15-16-21-35(3)4/h35-37H,5-34H2,1-4H3,(H,41,43)
InChIKeyXTTWSDBHNSEZIJ-UHFFFAOYSA-N
MW713.12 g/mol
LogP9.13
Rot. Bonds33

About heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate

heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate (PubChem CID 171634358) has the molecular formula C40H76N2O6S and a molecular weight of 713.12 g/mol. Its IUPAC name is heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
PubChem CID171634358
Molecular FormulaC40H76N2O6S
Molecular Weight713.12 g/mol
Exact Mass712.54
IUPAC Nameheptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)C(CSCCC(=O)OCCCCCC(C)C)CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C40H76N2O6S/c1-5-7-9-11-13-17-22-37(23-18-14-12-10-8-6-2)48-40(45)36(33-38(43)41-25-20-26-42-27-30-46-31-28-42)34-49-32-24-39(44)47-29-19-15-16-21-35(3)4/h35-37H,5-34H2,1-4H3,(H,41,43)
InChIKeyXTTWSDBHNSEZIJ-UHFFFAOYSA-N
XLogP9.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.12
LogP ≤ 59.13
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-docosoxy-3-oxopropyl)sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate
CID 171634513
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
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
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
1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate
CID 139372313
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
The IUPAC name of heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate (CID 171634358) is heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate.
What is the SMILES notation for heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
The canonical SMILES for heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate is CCCCCCCCC(CCCCCCCC)OC(=O)C(CSCCC(=O)OCCCCCC(C)C)CC(=O)NCCCN1CCOCC1.
What is the InChIKey of heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
The InChIKey is XTTWSDBHNSEZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N2O6S/c1-5-7-9-11-13-17-22-37(23-18-14-12-10-8-6-2)48-40(45)36(33-38(43)41-25-20-26-42-27-30-46-31-28-42)34-49-32-24-39(44)47-29-19-15-16-21-35(3)4/h35-37H,5-34H2,1-4H3,(H,41,43).
What are the key properties of heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate?
heptadecan-9-yl 2-[[3-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate has a molecular weight of 713.12 g/mol, XLogP of 9.13, 33 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-(6-methylheptoxy)-3-oxopropyl]sulfanylmethyl]-4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate is sourced from PubChem (CID 171634358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).