undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

C56H104N2O7 — CID 146475462

IUPACundecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)C[C@H](C)CCCCCC)CCCNc1c(OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C56H104N2O7/c1-9-13-16-19-23-30-38-48(12-4)63-50(59)40-32-25-21-27-34-43-58(45-36-42-57-52-53(61)54(62)55(52)65-56(6,7)8)44-35-28-22-26-33-41-51(60)64-49(39-31-24-20-17-14-10-2)46-47(5)37-29-18-15-11-3/h47-49,57H,9-46H2,1-8H3/t47-,48?,49?/m1/s1
InChIKeyAXWQNPYEBKJRKW-ICCIBUJMSA-N
MW917.45 g/mol
LogP14.98
Rot. Bonds46

About undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate

undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (PubChem CID 146475462) has the molecular formula C56H104N2O7 and a molecular weight of 917.45 g/mol. Its IUPAC name is undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
PubChem CID146475462
Molecular FormulaC56H104N2O7
Molecular Weight917.45 g/mol
Exact Mass916.78
IUPAC Nameundecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)C[C@H](C)CCCCCC)CCCNc1c(OC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C56H104N2O7/c1-9-13-16-19-23-30-38-48(12-4)63-50(59)40-32-25-21-27-34-43-58(45-36-42-57-52-53(61)54(62)55(52)65-56(6,7)8)44-35-28-22-26-33-41-51(60)64-49(39-31-24-20-17-14-10-2)46-47(5)37-29-18-15-11-3/h47-49,57H,9-46H2,1-8H3/t47-,48?,49?/m1/s1
InChIKeyAXWQNPYEBKJRKW-ICCIBUJMSA-N
XLogP14.98
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.45
LogP ≤ 514.98
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'}

Analyze undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate with MolForge

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Related Compounds

undecan-3-yl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
CID 146447838
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
2-methylheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 167418964
heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 129232925
nonyl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376725
heptadecan-9-yl 8-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 172537194
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
3-[3-[8-heptadecan-9-yloxynon-8-enyl(8-undecan-3-yloxynon-8-enyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 174360583
heptadecan-9-yl 8-[3-[(3,4-dioxo-2-propylcyclobuten-1-yl)amino]propyl-(5-methyl-6-nonoxycarbonyloxyhexyl)amino]octanoate
CID 174324892
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
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?
The IUPAC name of undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate (CID 146475462) is undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)C[C@H](C)CCCCCC)CCCNc1c(OC(C)(C)C)c(=O)c1=O.
What is the InChIKey of undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?
The InChIKey is AXWQNPYEBKJRKW-ICCIBUJMSA-N. The full InChI is InChI=1S/C56H104N2O7/c1-9-13-16-19-23-30-38-48(12-4)63-50(59)40-32-25-21-27-34-43-58(45-36-42-57-52-53(61)54(62)55(52)65-56(6,7)8)44-35-28-22-26-33-41-51(60)64-49(39-31-24-20-17-14-10-2)46-47(5)37-29-18-15-11-3/h47-49,57H,9-46H2,1-8H3/t47-,48?,49?/m1/s1.
What are the key properties of undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate?
undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate has a molecular weight of 917.45 g/mol, XLogP of 14.98, 46 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[[8-[(7R)-7-methylheptadecan-9-yl]oxy-8-oxooctyl]-[3-[[2-[(2-methylpropan-2-yl)oxy]-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate is sourced from PubChem (CID 146475462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).