undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate

C51H100N2O6 — CID 146447787

IUPACundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C51H100N2O6/c1-8-12-15-18-23-30-37-46(11-4)57-48(54)40-33-26-21-28-35-43-53(45-42-52-50(56)59-51(5,6)7)44-36-29-22-27-34-41-49(55)58-47(38-31-24-19-16-13-9-2)39-32-25-20-17-14-10-3/h46-47H,8-45H2,1-7H3,(H,52,56)
InChIKeyNIPLSQAKOSCPMZ-UHFFFAOYSA-N
MW837.37 g/mol
LogP14.98
Rot. Bonds43

About undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate

undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate (PubChem CID 146447787) has the molecular formula C51H100N2O6 and a molecular weight of 837.37 g/mol. Its IUPAC name is undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
PubChem CID146447787
Molecular FormulaC51H100N2O6
Molecular Weight837.37 g/mol
Exact Mass836.76
IUPAC Nameundecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C51H100N2O6/c1-8-12-15-18-23-30-37-46(11-4)57-48(54)40-33-26-21-28-35-43-53(45-42-52-50(56)59-51(5,6)7)44-36-29-22-27-34-41-49(55)58-47(38-31-24-19-16-13-9-2)39-32-25-20-17-14-10-3/h46-47H,8-45H2,1-7H3,(H,52,56)
InChIKeyNIPLSQAKOSCPMZ-UHFFFAOYSA-N
XLogP14.98
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.37
LogP ≤ 514.98
H-Bond Donors ≤ 51
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'}

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Related Compounds

hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
CID 171795837
4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;nonan-3-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 160704343
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]octanoate
CID 146447839
nonan-3-yl 6-aminohexanoate;nonan-3-yl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 160818400
heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate
CID 174307014
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
heptadecan-9-yl 8-[2-[[4-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-tridecan-3-yloxyhexyl)amino]ethylamino]-3-methyl-4-oxobutanoyl]amino]ethyl-(6-oxo-6-tridecan-3-yloxyhexyl)amino]octanoate
CID 174286967
tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
heptadecan-9-yl 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylamino]octanoate
CID 139581667
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate?
The IUPAC name of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate (CID 146447787) is undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)OC(C)(C)C.
What is the InChIKey of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate?
The InChIKey is NIPLSQAKOSCPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100N2O6/c1-8-12-15-18-23-30-37-46(11-4)57-48(54)40-33-26-21-28-35-43-53(45-42-52-50(56)59-51(5,6)7)44-36-29-22-27-34-41-49(55)58-47(38-31-24-19-16-13-9-2)39-32-25-20-17-14-10-3/h46-47H,8-45H2,1-7H3,(H,52,56).
What are the key properties of undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate?
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate has a molecular weight of 837.37 g/mol, XLogP of 14.98, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate is sourced from PubChem (CID 146447787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).