benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate

C54H74N2O9 — CID 68545738

IUPACbenzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate
SMILESCc1c(N)c2c(OCC(=O)OC(C)(C)C)c3c(=O)c(=O)c3cc2n1CCCCCCCCCCCCOc1ccccc1OCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C54H74N2O9/c1-40-50(55)49-43(37-42-48(52(60)51(42)59)53(49)64-39-47(58)65-54(2,3)4)56(40)34-26-17-13-9-5-6-10-14-18-27-35-61-44-31-24-25-32-45(44)62-36-28-19-15-11-7-8-12-16-23-33-46(57)63-38-41-29-21-20-22-30-41/h20-22,24-25,29-32,37H,5-19,23,26-28,33-36,38-39,55H2,1-4H3
InChIKeyCDAVOHFMSGIIEM-UHFFFAOYSA-N
MW895.19 g/mol
LogP12.00
Rot. Bonds32

About benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate

benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate (PubChem CID 68545738) has the molecular formula C54H74N2O9 and a molecular weight of 895.19 g/mol. Its IUPAC name is benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate.

Molecular Properties

Compound Namebenzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate
PubChem CID68545738
Molecular FormulaC54H74N2O9
Molecular Weight895.19 g/mol
Exact Mass894.54
IUPAC Namebenzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate
SMILESCc1c(N)c2c(OCC(=O)OC(C)(C)C)c3c(=O)c(=O)c3cc2n1CCCCCCCCCCCCOc1ccccc1OCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C54H74N2O9/c1-40-50(55)49-43(37-42-48(52(60)51(42)59)53(49)64-39-47(58)65-54(2,3)4)56(40)34-26-17-13-9-5-6-10-14-18-27-35-61-44-31-24-25-32-45(44)62-36-28-19-15-11-7-8-12-16-23-33-46(57)63-38-41-29-21-20-22-30-41/h20-22,24-25,29-32,37H,5-19,23,26-28,33-36,38-39,55H2,1-4H3
InChIKeyCDAVOHFMSGIIEM-UHFFFAOYSA-N
XLogP12.00
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.19
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate?
The IUPAC name of benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate (CID 68545738) is benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate.
What is the SMILES notation for benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate?
The canonical SMILES for benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate is Cc1c(N)c2c(OCC(=O)OC(C)(C)C)c3c(=O)c(=O)c3cc2n1CCCCCCCCCCCCOc1ccccc1OCCCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate?
The InChIKey is CDAVOHFMSGIIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74N2O9/c1-40-50(55)49-43(37-42-48(52(60)51(42)59)53(49)64-39-47(58)65-54(2,3)4)56(40)34-26-17-13-9-5-6-10-14-18-27-35-61-44-31-24-25-32-45(44)62-36-28-19-15-11-7-8-12-16-23-33-46(57)63-38-41-29-21-20-22-30-41/h20-22,24-25,29-32,37H,5-19,23,26-28,33-36,38-39,55H2,1-4H3.
What are the key properties of benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate?
benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate has a molecular weight of 895.19 g/mol, XLogP of 12.00, 32 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-[2-[12-[11-amino-10-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-9-yl]dodecoxy]phenoxy]dodecanoate is sourced from PubChem (CID 68545738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).