methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate

C26H30N4O7 — CID 70178037

IUPACmethyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)n(CC(=O)N(CC(N)=O)CC(C)C)c(=O)n2CCOC(=O)c1ccccc1
InChIInChI=1S/C26H30N4O7/c1-17(2)14-28(15-22(27)31)23(32)16-30-21-13-19(24(33)36-3)9-10-20(21)29(26(30)35)11-12-37-25(34)18-7-5-4-6-8-18/h4-10,13,17H,11-12,14-16H2,1-3H3,(H2,27,31)
InChIKeyAPMRWQDIOSEWAO-UHFFFAOYSA-N
MW510.55 g/mol
LogP1.42
Rot. Bonds11

About methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate

methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate (PubChem CID 70178037) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate
PubChem CID70178037
Molecular FormulaC26H30N4O7
Molecular Weight510.55 g/mol
Exact Mass510.21
IUPAC Namemethyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)n(CC(=O)N(CC(N)=O)CC(C)C)c(=O)n2CCOC(=O)c1ccccc1
InChIInChI=1S/C26H30N4O7/c1-17(2)14-28(15-22(27)31)23(32)16-30-21-13-19(24(33)36-3)9-10-20(21)29(26(30)35)11-12-37-25(34)18-7-5-4-6-8-18/h4-10,13,17H,11-12,14-16H2,1-3H3,(H2,27,31)
InChIKeyAPMRWQDIOSEWAO-UHFFFAOYSA-N
XLogP1.42
TPSA142.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate
CID 72869085
methyl benzoate;2-methylpropan-1-ol
CID 69407319
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
2-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]benzoic acid
CID 115923695
3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 174324671
methyl 4-[2-methoxyethyl(2-methylpropyl)carbamoyl]benzoate
CID 134059038
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate
CID 101086038
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
2-[benzylcarbamoyl(2-methylpropyl)amino]acetamide
CID 107653133

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate (CID 70178037) is methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)n(CC(=O)N(CC(N)=O)CC(C)C)c(=O)n2CCOC(=O)c1ccccc1.
What is the InChIKey of methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate?
The InChIKey is APMRWQDIOSEWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7/c1-17(2)14-28(15-22(27)31)23(32)16-30-21-13-19(24(33)36-3)9-10-20(21)29(26(30)35)11-12-37-25(34)18-7-5-4-6-8-18/h4-10,13,17H,11-12,14-16H2,1-3H3,(H2,27,31).
What are the key properties of methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate?
methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 1.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 70178037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).