[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate

C51H100N2O8 — CID 171814728

IUPAC[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate
SMILESCCCCCCCCCCCC(=O)OCCCC(O)CN(CCCCNC(=O)OC(C)(C)C)CC(O)CCCCCOC(=O)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H100N2O8/c1-7-10-13-16-19-20-21-24-29-38-48(56)59-42-33-37-47(55)44-53(40-31-30-39-52-50(58)61-51(4,5)6)43-46(54)36-28-25-32-41-60-49(57)45(34-26-22-17-14-11-8-2)35-27-23-18-15-12-9-3/h45-47,54-55H,7-44H2,1-6H3,(H,52,58)
InChIKeyPFEFQVSCDOFSFD-UHFFFAOYSA-N
MW869.37 g/mol
LogP12.78
Rot. Bonds44

About [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate

[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate (PubChem CID 171814728) has the molecular formula C51H100N2O8 and a molecular weight of 869.37 g/mol. Its IUPAC name is [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate.

Molecular Properties

Compound Name[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate
PubChem CID171814728
Molecular FormulaC51H100N2O8
Molecular Weight869.37 g/mol
Exact Mass868.75
IUPAC Name[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate
SMILESCCCCCCCCCCCC(=O)OCCCC(O)CN(CCCCNC(=O)OC(C)(C)C)CC(O)CCCCCOC(=O)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H100N2O8/c1-7-10-13-16-19-20-21-24-29-38-48(56)59-42-33-37-47(55)44-53(40-31-30-39-52-50(58)61-51(4,5)6)43-46(54)36-28-25-32-41-60-49(57)45(34-26-22-17-14-11-8-2)35-27-23-18-15-12-9-3/h45-47,54-55H,7-44H2,1-6H3,(H,52,58)
InChIKeyPFEFQVSCDOFSFD-UHFFFAOYSA-N
XLogP12.78
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.37
LogP ≤ 512.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 158726105
4-pentylnonyl 8-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl-(11-pentylhexadecyl)amino]octanoate
CID 168892013
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
dipentyl 2-[6-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]hexyl]propanedioate
CID 171795837
[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 175636573
[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 171074007
7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate
CID 155720158
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
CID 172572378
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497

Frequently Asked Questions

What is the IUPAC name of [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate?
The IUPAC name of [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate (CID 171814728) is [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate.
What is the SMILES notation for [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate?
The canonical SMILES for [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate is CCCCCCCCCCCC(=O)OCCCC(O)CN(CCCCNC(=O)OC(C)(C)C)CC(O)CCCCCOC(=O)C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate?
The InChIKey is PFEFQVSCDOFSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100N2O8/c1-7-10-13-16-19-20-21-24-29-38-48(56)59-42-33-37-47(55)44-53(40-31-30-39-52-50(58)61-51(4,5)6)43-46(54)36-28-25-32-41-60-49(57)45(34-26-22-17-14-11-8-2)35-27-23-18-15-12-9-3/h45-47,54-55H,7-44H2,1-6H3,(H,52,58).
What are the key properties of [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate?
[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate has a molecular weight of 869.37 g/mol, XLogP of 12.78, 44 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate is sourced from PubChem (CID 171814728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).