heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate

C50H97N3O4S2 — CID 174321268

IUPACheptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate
SMILESCCCCCCCCCCSSCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC1=C(NC)C(O)C1=O
InChIInChI=1S/C50H97N3O4S2/c1-5-8-11-14-17-18-26-33-43-58-59-44-34-27-20-25-32-41-53(42-35-39-52-48-47(51-4)49(55)50(48)56)40-31-24-19-23-30-38-46(54)57-45(36-28-21-15-12-9-6-2)37-29-22-16-13-10-7-3/h45,49,51-52,55H,5-44H2,1-4H3
InChIKeyDTNZKNHEISRBMX-UHFFFAOYSA-N
MW868.48 g/mol
LogP13.87
Rot. Bonds47

About heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate

heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate (PubChem CID 174321268) has the molecular formula C50H97N3O4S2 and a molecular weight of 868.48 g/mol. Its IUPAC name is heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate
PubChem CID174321268
Molecular FormulaC50H97N3O4S2
Molecular Weight868.48 g/mol
Exact Mass867.69
IUPAC Nameheptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate
SMILESCCCCCCCCCCSSCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC1=C(NC)C(O)C1=O
InChIInChI=1S/C50H97N3O4S2/c1-5-8-11-14-17-18-26-33-43-58-59-44-34-27-20-25-32-41-53(42-35-39-52-48-47(51-4)49(55)50(48)56)40-31-24-19-23-30-38-46(54)57-45(36-28-21-15-12-9-6-2)37-29-22-16-13-10-7-3/h45,49,51-52,55H,5-44H2,1-4H3
InChIKeyDTNZKNHEISRBMX-UHFFFAOYSA-N
XLogP13.87
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.48
LogP ≤ 513.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[4-methyl-2-(methylamino)-3-oxocyclobuten-1-yl]amino]propyl]amino]octanoic acid
CID 170759317
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[3-(methylamino)-4-oxo-6-oxabicyclo[3.1.0]hex-2-en-2-yl]amino]propyl]amino]octanoate
CID 176693310
heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 129232925
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
heptadecan-9-yl 8-[3-[[2-(methylamino)-3-methylidene-4-oxocyclobuten-1-yl]amino]propyl-[8-[(3R)-undecan-3-yl]oxynonyl]amino]octanoate
CID 170755191
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 8-[6-carboxyoxyhexyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 170755089
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]hexyl]propanedioate
CID 171795852
2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 167418964

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate (CID 174321268) is heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate is CCCCCCCCCCSSCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC1=C(NC)C(O)C1=O.
What is the InChIKey of heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate?
The InChIKey is DTNZKNHEISRBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H97N3O4S2/c1-5-8-11-14-17-18-26-33-43-58-59-44-34-27-20-25-32-41-53(42-35-39-52-48-47(51-4)49(55)50(48)56)40-31-24-19-23-30-38-46(54)57-45(36-28-21-15-12-9-6-2)37-29-22-16-13-10-7-3/h45,49,51-52,55H,5-44H2,1-4H3.
What are the key properties of heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate?
heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate has a molecular weight of 868.48 g/mol, XLogP of 13.87, 47 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[7-(decyldisulfanyl)heptyl-[3-[[3-hydroxy-2-(methylamino)-4-oxocyclobuten-1-yl]amino]propyl]amino]octanoate is sourced from PubChem (CID 174321268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).