[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate

C54H102N2O10 — CID 175636573

IUPAC[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCCCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCNC(=O)OC(C)(C)C)COC(=O)CCCCCCC
InChIInChI=1S/C54H102N2O10/c1-8-12-16-20-24-35-49(57)62-43-47(44-63-50(58)36-25-21-17-13-9-2)33-28-30-40-56(42-32-39-55-53(61)66-54(5,6)7)41-31-29-34-48(45-64-51(59)37-26-22-18-14-10-3)46-65-52(60)38-27-23-19-15-11-4/h47-48H,8-46H2,1-7H3,(H,55,61)
InChIKeyJYBPEAHRZKFRRU-UHFFFAOYSA-N
MW939.41 g/mol
LogP13.39
Rot. Bonds46

About [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate

[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate (PubChem CID 175636573) has the molecular formula C54H102N2O10 and a molecular weight of 939.41 g/mol. Its IUPAC name is [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate.

Molecular Properties

Compound Name[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
PubChem CID175636573
Molecular FormulaC54H102N2O10
Molecular Weight939.41 g/mol
Exact Mass938.75
IUPAC Name[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCCCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCNC(=O)OC(C)(C)C)COC(=O)CCCCCCC
InChIInChI=1S/C54H102N2O10/c1-8-12-16-20-24-35-49(57)62-43-47(44-63-50(58)36-25-21-17-13-9-2)33-28-30-40-56(42-32-39-55-53(61)66-54(5,6)7)41-31-29-34-48(45-64-51(59)37-26-22-18-14-10-3)46-65-52(60)38-27-23-19-15-11-4/h47-48H,8-46H2,1-7H3,(H,55,61)
InChIKeyJYBPEAHRZKFRRU-UHFFFAOYSA-N
XLogP13.39
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.41
LogP ≤ 513.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate with MolForge

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Related Compounds

2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate
CID 171548778
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate
CID 168892013
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
CID 171795837
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270

Frequently Asked Questions

What is the IUPAC name of [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?
The IUPAC name of [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate (CID 175636573) is [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate.
What is the SMILES notation for [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?
The canonical SMILES for [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate is CCCCCCCC(=O)OCC(CCCCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCNC(=O)OC(C)(C)C)COC(=O)CCCCCCC.
What is the InChIKey of [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?
The InChIKey is JYBPEAHRZKFRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102N2O10/c1-8-12-16-20-24-35-49(57)62-43-47(44-63-50(58)36-25-21-17-13-9-2)33-28-30-40-56(42-32-39-55-53(61)66-54(5,6)7)41-31-29-34-48(45-64-51(59)37-26-22-18-14-10-3)46-65-52(60)38-27-23-19-15-11-4/h47-48H,8-46H2,1-7H3,(H,55,61).
What are the key properties of [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?
[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate has a molecular weight of 939.41 g/mol, XLogP of 13.39, 46 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate is sourced from PubChem (CID 175636573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).