1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate

C34H44N2O10 — CID 118545646

IUPAC1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate
SMILESCOCCOC(=O)c1ccc(C(=O)OCCOC(=O)CCCCCNC(=O)c2ccc(C(=O)NCCCCCC(C)=O)cc2)cc1
InChIInChI=1S/C34H44N2O10/c1-25(37)9-5-3-7-19-35-31(39)26-11-13-27(14-12-26)32(40)36-20-8-4-6-10-30(38)44-23-24-46-34(42)29-17-15-28(16-18-29)33(41)45-22-21-43-2/h11-18H,3-10,19-24H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyLLCNJAQVQJJGJS-UHFFFAOYSA-N
MW640.73 g/mol
LogP4.06
Rot. Bonds22

About 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate

1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate (PubChem CID 118545646) has the molecular formula C34H44N2O10 and a molecular weight of 640.73 g/mol. Its IUPAC name is 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate
PubChem CID118545646
Molecular FormulaC34H44N2O10
Molecular Weight640.73 g/mol
Exact Mass640.30
IUPAC Name1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate
SMILESCOCCOC(=O)c1ccc(C(=O)OCCOC(=O)CCCCCNC(=O)c2ccc(C(=O)NCCCCCC(C)=O)cc2)cc1
InChIInChI=1S/C34H44N2O10/c1-25(37)9-5-3-7-19-35-31(39)26-11-13-27(14-12-26)32(40)36-20-8-4-6-10-30(38)44-23-24-46-34(42)29-17-15-28(16-18-29)33(41)45-22-21-43-2/h11-18H,3-10,19-24H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyLLCNJAQVQJJGJS-UHFFFAOYSA-N
XLogP4.06
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.73
LogP ≤ 54.06
H-Bond Donors ≤ 52
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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Related Compounds

4-acetyl-N-(6-oxoheptyl)benzamide
CID 59029593
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
4-N-[13-(methylamino)-6-oxotridecyl]-1-N-(6-oxoheptyl)benzene-1,4-dicarboxamide
CID 153153765
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
6-methoxyhexanoyloxymethyl 4-acetylbenzoate
CID 23396590
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
ethyl 4-[7-[(4-carbamoylbenzoyl)amino]heptylcarbamoyl]benzoate
CID 58936752

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate (CID 118545646) is 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate is COCCOC(=O)c1ccc(C(=O)OCCOC(=O)CCCCCNC(=O)c2ccc(C(=O)NCCCCCC(C)=O)cc2)cc1.
What is the InChIKey of 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate?
The InChIKey is LLCNJAQVQJJGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O10/c1-25(37)9-5-3-7-19-35-31(39)26-11-13-27(14-12-26)32(40)36-20-8-4-6-10-30(38)44-23-24-46-34(42)29-17-15-28(16-18-29)33(41)45-22-21-43-2/h11-18H,3-10,19-24H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate?
1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate has a molecular weight of 640.73 g/mol, XLogP of 4.06, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxyethyl) 4-O-[2-[6-[[4-(6-oxoheptylcarbamoyl)benzoyl]amino]hexanoyloxy]ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 118545646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).