[21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate

C46H84N2O5 — CID 166667956

IUPAC[21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)NC(=O)CN(C)C(C)C
InChIInChI=1S/C46H84N2O5/c1-8-11-30-41(6)37-45(50)52-35-28-24-20-16-14-18-22-26-33-43(47-44(49)39-48(7)40(4)5)34-27-23-19-15-17-21-25-29-36-53-46(51)38-42(31-12-9-2)32-13-10-3/h31,40-43H,2,8,10-11,13-30,32-39H2,1,3-7H3,(H,47,49)
InChIKeyFEYDKZSOMZGSDY-UHFFFAOYSA-N
MW745.19 g/mol
LogP11.83
Rot. Bonds37

About [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate

[21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate (PubChem CID 166667956) has the molecular formula C46H84N2O5 and a molecular weight of 745.19 g/mol. Its IUPAC name is [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate.

Molecular Properties

Compound Name[21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate
PubChem CID166667956
Molecular FormulaC46H84N2O5
Molecular Weight745.19 g/mol
Exact Mass744.64
IUPAC Name[21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)NC(=O)CN(C)C(C)C
InChIInChI=1S/C46H84N2O5/c1-8-11-30-41(6)37-45(50)52-35-28-24-20-16-14-18-22-26-33-43(47-44(49)39-48(7)40(4)5)34-27-23-19-15-17-21-25-29-36-53-46(51)38-42(31-12-9-2)32-13-10-3/h31,40-43H,2,8,10-11,13-30,32-39H2,1,3-7H3,(H,47,49)
InChIKeyFEYDKZSOMZGSDY-UHFFFAOYSA-N
XLogP11.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.19
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate?
The IUPAC name of [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate (CID 166667956) is [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate.
What is the SMILES notation for [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate?
The canonical SMILES for [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate is C=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)NC(=O)CN(C)C(C)C.
What is the InChIKey of [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate?
The InChIKey is FEYDKZSOMZGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N2O5/c1-8-11-30-41(6)37-45(50)52-35-28-24-20-16-14-18-22-26-33-43(47-44(49)39-48(7)40(4)5)34-27-23-19-15-17-21-25-29-36-53-46(51)38-42(31-12-9-2)32-13-10-3/h31,40-43H,2,8,10-11,13-30,32-39H2,1,3-7H3,(H,47,49).
What are the key properties of [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate?
[21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate has a molecular weight of 745.19 g/mol, XLogP of 11.83, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [21-(3-methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate is sourced from PubChem (CID 166667956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).