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

C30H33N5O5 — CID 59095964

IUPACmethyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
SMILESCCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OC)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)c1
InChIInChI=1S/C30H33N5O5/c1-6-40-19-9-11-20(22(15-19)27(37)33-18-8-12-24-25(14-18)35-29(31)34-24)21-10-7-17(13-23(21)28(38)39-5)26(36)32-16-30(2,3)4/h7-15H,6,16H2,1-5H3,(H,32,36)(H,33,37)(H3,31,34,35)
InChIKeyQIMADNXRXBIIFM-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.03
Rot. Bonds8

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

methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate (PubChem CID 59095964) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
PubChem CID59095964
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Namemethyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
SMILESCCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OC)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)c1
InChIInChI=1S/C30H33N5O5/c1-6-40-19-9-11-20(22(15-19)27(37)33-18-8-12-24-25(14-18)35-29(31)34-24)21-10-7-17(13-23(21)28(38)39-5)26(36)32-16-30(2,3)4/h7-15H,6,16H2,1-5H3,(H,32,36)(H,33,37)(H3,31,34,35)
InChIKeyQIMADNXRXBIIFM-UHFFFAOYSA-N
XLogP5.03
TPSA148.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 59095800
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
3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-4-methylbenzoic acid;methyl 5-(2,2-dimethylpropylcarbamoyl)-2-[5-(2-hydroxyethylcarbamoyl)-2-methylphenyl]benzoate
CID 160629180
4-methoxy-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzamide
CID 45494073
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 2-chloro-5-[(6-ethoxy-1H-indole-2-carbonyl)amino]benzoate
CID 55912733
benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 22626574
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
2-(6-ethoxy-1H-benzimidazol-2-yl)acetic acid
CID 82331853
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The IUPAC name of methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate (CID 59095964) is methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate.
What is the SMILES notation for methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The canonical SMILES for methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate is CCOc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OC)c(C(=O)Nc2ccc3nc(N)[nH]c3c2)c1.
What is the InChIKey of methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The InChIKey is QIMADNXRXBIIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-6-40-19-9-11-20(22(15-19)27(37)33-18-8-12-24-25(14-18)35-29(31)34-24)21-10-7-17(13-23(21)28(38)39-5)26(36)32-16-30(2,3)4/h7-15H,6,16H2,1-5H3,(H,32,36)(H,33,37)(H3,31,34,35).
What are the key properties of methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate has a molecular weight of 543.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 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-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate is sourced from PubChem (CID 59095964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).