heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate

C52H96N2O7 — CID 174324892

IUPACheptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)OCC(C)CCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(CCC)c(=O)c1=O
InChIInChI=1S/C52H96N2O7/c1-6-10-13-16-19-25-32-43-59-52(58)60-44-45(5)35-29-31-41-54(42-33-39-53-49-47(34-9-4)50(56)51(49)57)40-30-24-20-23-28-38-48(55)61-46(36-26-21-17-14-11-7-2)37-27-22-18-15-12-8-3/h45-46,53H,6-44H2,1-5H3
InChIKeyGBNYZJXWHSTLBH-UHFFFAOYSA-N
MW861.35 g/mol
LogP13.80
Rot. Bonds45

About heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate

heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate (PubChem CID 174324892) has the molecular formula C52H96N2O7 and a molecular weight of 861.35 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate
PubChem CID174324892
Molecular FormulaC52H96N2O7
Molecular Weight861.35 g/mol
Exact Mass860.72
IUPAC Nameheptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)OCC(C)CCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(CCC)c(=O)c1=O
InChIInChI=1S/C52H96N2O7/c1-6-10-13-16-19-25-32-43-59-52(58)60-44-45(5)35-29-31-41-54(42-33-39-53-49-47(34-9-4)50(56)51(49)57)40-30-24-20-23-28-38-48(55)61-46(36-26-21-17-14-11-7-2)37-27-22-18-15-12-8-3/h45-46,53H,6-44H2,1-5H3
InChIKeyGBNYZJXWHSTLBH-UHFFFAOYSA-N
XLogP13.80
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.35
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376725
2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 167418964
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-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 172537194
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389145
nonyl 8-[3-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376724
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
heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 129232925
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 163381115

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate (CID 174324892) is heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate is CCCCCCCCCOC(=O)OCC(C)CCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(CCC)c(=O)c1=O.
What is the InChIKey of heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate?
The InChIKey is GBNYZJXWHSTLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96N2O7/c1-6-10-13-16-19-25-32-43-59-52(58)60-44-45(5)35-29-31-41-54(42-33-39-53-49-47(34-9-4)50(56)51(49)57)40-30-24-20-23-28-38-48(55)61-46(36-26-21-17-14-11-7-2)37-27-22-18-15-12-8-3/h45-46,53H,6-44H2,1-5H3.
What are the key properties of heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate has a molecular weight of 861.35 g/mol, XLogP of 13.80, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate is sourced from PubChem (CID 174324892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).