methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate

C28H29N5O5 — CID 59095800

IUPACmethyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1ccc(O)cc1C(=O)Nc1ccc2nc(N)[nH]c2c1
InChIInChI=1S/C28H29N5O5/c1-28(2,3)14-30-24(35)15-5-8-19(21(11-15)26(37)38-4)18-9-7-17(34)13-20(18)25(36)31-16-6-10-22-23(12-16)33-27(29)32-22/h5-13,34H,14H2,1-4H3,(H,30,35)(H,31,36)(H3,29,32,33)
InChIKeyFEXVFPQMGITRGJ-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.33
Rot. Bonds6

About methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate

methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate (PubChem CID 59095800) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
PubChem CID59095800
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Namemethyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1ccc(O)cc1C(=O)Nc1ccc2nc(N)[nH]c2c1
InChIInChI=1S/C28H29N5O5/c1-28(2,3)14-30-24(35)15-5-8-19(21(11-15)26(37)38-4)18-9-7-17(34)13-20(18)25(36)31-16-6-10-22-23(12-16)33-27(29)32-22/h5-13,34H,14H2,1-4H3,(H,30,35)(H,31,36)(H3,29,32,33)
InChIKeyFEXVFPQMGITRGJ-UHFFFAOYSA-N
XLogP4.33
TPSA159.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate with MolForge

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Related Compounds

methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 59095964
2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920690
2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920638
benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 22626574
3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate
CID 160629180
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
methyl 4-[(2-amino-5-hydroxybenzoyl)amino]benzoate
CID 107074324
propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate
CID 59095808
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626008
N-(2-amino-3H-benzimidazol-5-yl)-2,3,4,5-tetrachloro-6-formylbenzamide
CID 88589608
4-methoxy-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzamide
CID 45494073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The IUPAC name of methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate (CID 59095800) is methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate.
What is the SMILES notation for methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The canonical SMILES for methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate is COC(=O)c1cc(C(=O)NCC(C)(C)C)ccc1-c1ccc(O)cc1C(=O)Nc1ccc2nc(N)[nH]c2c1.
What is the InChIKey of methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The InChIKey is FEXVFPQMGITRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-28(2,3)14-30-24(35)15-5-8-19(21(11-15)26(37)38-4)18-9-7-17(34)13-20(18)25(36)31-16-6-10-22-23(12-16)33-27(29)32-22/h5-13,34H,14H2,1-4H3,(H,30,35)(H,31,36)(H3,29,32,33).
What are the key properties of methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate has a molecular weight of 515.57 g/mol, XLogP of 4.33, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate is sourced from PubChem (CID 59095800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).