2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate

C57H110N4O8 — CID 171548778

IUPAC2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCCCCCCC(=O)OCC(CCCCCC)CCCCCC
InChIInChI=1S/C57H110N4O8/c1-8-12-16-26-34-50(35-27-17-13-9-2)48-67-54(64)38-30-22-20-24-32-42-58-52(62)40-45-61(47-44-60-56(66)69-57(5,6)7)46-41-53(63)59-43-33-25-21-23-31-39-55(65)68-49-51(36-28-18-14-10-3)37-29-19-15-11-4/h50-51H,8-49H2,1-7H3,(H,58,62)(H,59,63)(H,60,66)
InChIKeyAHLLYBUFLUCRGF-UHFFFAOYSA-N
MW979.53 g/mol
LogP13.71
Rot. Bonds49

About 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate

2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate (PubChem CID 171548778) has the molecular formula C57H110N4O8 and a molecular weight of 979.53 g/mol. Its IUPAC name is 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate.

Molecular Properties

Compound Name2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate
PubChem CID171548778
Molecular FormulaC57H110N4O8
Molecular Weight979.53 g/mol
Exact Mass978.83
IUPAC Name2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCCCCCCC(=O)OCC(CCCCCC)CCCCCC
InChIInChI=1S/C57H110N4O8/c1-8-12-16-26-34-50(35-27-17-13-9-2)48-67-54(64)38-30-22-20-24-32-42-58-52(62)40-45-61(47-44-60-56(66)69-57(5,6)7)46-41-53(63)59-43-33-25-21-23-31-39-55(65)68-49-51(36-28-18-14-10-3)37-29-19-15-11-4/h50-51H,8-49H2,1-7H3,(H,58,62)(H,59,63)(H,60,66)
InChIKeyAHLLYBUFLUCRGF-UHFFFAOYSA-N
XLogP13.71
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.53
LogP ≤ 513.71
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'}

Analyze 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate with MolForge

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Related Compounds

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2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
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CID 168892013
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270
2-tetradecyloctadecyl hexadecanoate
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[(2S)-2-octyldodecyl] octadecanoate
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[(2R)-2-hexadecylicosyl] octanoate
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CID 3017919
2-octyldodecyl docosanoate
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dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811

Frequently Asked Questions

What is the IUPAC name of 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate?
The IUPAC name of 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) is 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate.
What is the SMILES notation for 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate?
The canonical SMILES for 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate is CCCCCCC(CCCCCC)COC(=O)CCCCCCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCCCCCCC(=O)OCC(CCCCCC)CCCCCC.
What is the InChIKey of 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate?
The InChIKey is AHLLYBUFLUCRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110N4O8/c1-8-12-16-26-34-50(35-27-17-13-9-2)48-67-54(64)38-30-22-20-24-32-42-58-52(62)40-45-61(47-44-60-56(66)69-57(5,6)7)46-41-53(63)59-43-33-25-21-23-31-39-55(65)68-49-51(36-28-18-14-10-3)37-29-19-15-11-4/h50-51H,8-49H2,1-7H3,(H,58,62)(H,59,63)(H,60,66).
What are the key properties of 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate?
2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate has a molecular weight of 979.53 g/mol, XLogP of 13.71, 49 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyloctyl 8-[3-[[3-[[8-(2-hexyloctoxy)-8-oxooctyl]amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoylamino]octanoate is sourced from PubChem (CID 171548778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).