heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C50H98N2O6 — CID 168894567

IUPACheptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C50H98N2O6/c1-8-11-14-17-20-21-22-28-36-45-56-47(53)39-33-29-35-42-52(44-43-51(7)49(55)58-50(4,5)6)41-34-27-23-26-32-40-48(54)57-46(37-30-24-18-15-12-9-2)38-31-25-19-16-13-10-3/h46H,8-45H2,1-7H3
InChIKeyWXCXNGWCIMBJBK-UHFFFAOYSA-N
MW823.34 g/mol
LogP14.54
Rot. Bonds42

About heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 168894567) has the molecular formula C50H98N2O6 and a molecular weight of 823.34 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID168894567
Molecular FormulaC50H98N2O6
Molecular Weight823.34 g/mol
Exact Mass822.74
IUPAC Nameheptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C50H98N2O6/c1-8-11-14-17-20-21-22-28-36-45-56-47(53)39-33-29-35-42-52(44-43-51(7)49(55)58-50(4,5)6)41-34-27-23-26-32-40-48(54)57-46(37-30-24-18-15-12-9-2)38-31-25-19-16-13-10-3/h46H,8-45H2,1-7H3
InChIKeyWXCXNGWCIMBJBK-UHFFFAOYSA-N
XLogP14.54
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.34
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate with MolForge

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Related Compounds

undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate
CID 146447839
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
CID 146483772
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 168894567) is heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is WXCXNGWCIMBJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N2O6/c1-8-11-14-17-20-21-22-28-36-45-56-47(53)39-33-29-35-42-52(44-43-51(7)49(55)58-50(4,5)6)41-34-27-23-26-32-40-48(54)57-46(37-30-24-18-15-12-9-2)38-31-25-19-16-13-10-3/h46H,8-45H2,1-7H3.
What are the key properties of heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 823.34 g/mol, XLogP of 14.54, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 168894567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).