5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C56H97NO10 — CID 129232978

IUPAC5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H97NO10/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-51(58)64-46-49(66-53(60)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)47-65-54(61)50(57-55(62)67-56(3,4)5)43-44-52(59)63-45-48-39-35-34-36-40-48/h34-36,39-40,49-50H,6-33,37-38,41-47H2,1-5H3,(H,57,62)
InChIKeyMURHLIROZCBUDU-UHFFFAOYSA-N
MW944.39 g/mol
LogP14.92
Rot. Bonds44

About 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 129232978) has the molecular formula C56H97NO10 and a molecular weight of 944.39 g/mol. Its IUPAC name is 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID129232978
Molecular FormulaC56H97NO10
Molecular Weight944.39 g/mol
Exact Mass943.71
IUPAC Name5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H97NO10/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-51(58)64-46-49(66-53(60)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)47-65-54(61)50(57-55(62)67-56(3,4)5)43-44-52(59)63-45-48-39-35-34-36-40-48/h34-36,39-40,49-50H,6-33,37-38,41-47H2,1-5H3,(H,57,62)
InChIKeyMURHLIROZCBUDU-UHFFFAOYSA-N
XLogP14.92
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.39
LogP ≤ 514.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 129232978) is 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is MURHLIROZCBUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H97NO10/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-51(58)64-46-49(66-53(60)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)47-65-54(61)50(57-55(62)67-56(3,4)5)43-44-52(59)63-45-48-39-35-34-36-40-48/h34-36,39-40,49-50H,6-33,37-38,41-47H2,1-5H3,(H,57,62).
What are the key properties of 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 944.39 g/mol, XLogP of 14.92, 44 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-[2,3-di(octadecanoyloxy)propyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 129232978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).