benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate

C53H94N4O7 — CID 101159097

IUPACbenzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCC(=O)NCC(=O)NCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C53H94N4O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-57(41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52(61)47-63-46-51(60)55-43-49(58)54-42-50(59)56-44-53(62)64-45-48-38-34-33-35-39-48/h33-35,38-39H,3-32,36-37,40-47H2,1-2H3,(H,54,58)(H,55,60)(H,56,59)
InChIKeyAZAPLSIESNHZQU-UHFFFAOYSA-N
MW899.36 g/mol
LogP11.45
Rot. Bonds46

About benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate

benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 101159097) has the molecular formula C53H94N4O7 and a molecular weight of 899.36 g/mol. Its IUPAC name is benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate
PubChem CID101159097
Molecular FormulaC53H94N4O7
Molecular Weight899.36 g/mol
Exact Mass898.71
IUPAC Namebenzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCC(=O)NCC(=O)NCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C53H94N4O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-57(41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52(61)47-63-46-51(60)55-43-49(58)54-42-50(59)56-44-53(62)64-45-48-38-34-33-35-39-48/h33-35,38-39H,3-32,36-37,40-47H2,1-2H3,(H,54,58)(H,55,60)(H,56,59)
InChIKeyAZAPLSIESNHZQU-UHFFFAOYSA-N
XLogP11.45
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.36
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
CID 71063307
N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide
CID 54763215
N,N-didecyl-2-[2-(didecylamino)-2-oxoethoxy]acetamide
CID 71346769
2-[2-(didodecylamino)-2-oxoethoxy]-N,N-didodecylacetamide
CID 71406470
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
2-[2-(dipentylamino)-2-oxoethoxy]-N,N-dipentylacetamide
CID 102105691
N,N-dihexyl-3-phenylpropanamide
CID 532921
nonyl 8-[octyl-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
CID 167147590
benzyl heptadecanoate
CID 522569
benzyl tetradec-3-ynoate
CID 12027074
benzyl 2-[(2-propylsulfanylacetyl)amino]acetate
CID 52671611
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate (CID 101159097) is benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCC(=O)NCC(=O)NCC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is AZAPLSIESNHZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94N4O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-57(41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52(61)47-63-46-51(60)55-43-49(58)54-42-50(59)56-44-53(62)64-45-48-38-34-33-35-39-48/h33-35,38-39H,3-32,36-37,40-47H2,1-2H3,(H,54,58)(H,55,60)(H,56,59).
What are the key properties of benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate?
benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 899.36 g/mol, XLogP of 11.45, 46 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 101159097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).