1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid

C32H33N11O5 — CID 154017953

IUPAC1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2ccnn2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C32H33N11O5/c1-4-43-26(15-18(2)39-43)29(46)38-32-35-21-16-19(27(33)44)7-9-23(21)41(32)13-5-6-14-42-24-10-8-20(30(47)48)17-22(24)36-31(42)37-28(45)25-11-12-34-40(25)3/h7-12,15-17H,4-6,13-14H2,1-3H3,(H2,33,44)(H,47,48)(H,35,38,46)(H,36,37,45)
InChIKeyBOCORMKCIBDRPA-UHFFFAOYSA-N
MW651.69 g/mol
LogP3.43
Rot. Bonds12

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid (PubChem CID 154017953) has the molecular formula C32H33N11O5 and a molecular weight of 651.69 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
PubChem CID154017953
Molecular FormulaC32H33N11O5
Molecular Weight651.69 g/mol
Exact Mass651.27
IUPAC Name1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2ccnn2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C32H33N11O5/c1-4-43-26(15-18(2)39-43)29(46)38-32-35-21-16-19(27(33)44)7-9-23(21)41(32)13-5-6-14-42-24-10-8-20(30(47)48)17-22(24)36-31(42)37-28(45)25-11-12-34-40(25)3/h7-12,15-17H,4-6,13-14H2,1-3H3,(H2,33,44)(H,47,48)(H,35,38,46)(H,36,37,45)
InChIKeyBOCORMKCIBDRPA-UHFFFAOYSA-N
XLogP3.43
TPSA209.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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1-[4-[5-Carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide
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1-[4-[5-Carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
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CID 165146905
Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate
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CID 172464670

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid (CID 154017953) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2ccnn2C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
The InChIKey is BOCORMKCIBDRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N11O5/c1-4-43-26(15-18(2)39-43)29(46)38-32-35-21-16-19(27(33)44)7-9-23(21)41(32)13-5-6-14-42-24-10-8-20(30(47)48)17-22(24)36-31(42)37-28(45)25-11-12-34-40(25)3/h7-12,15-17H,4-6,13-14H2,1-3H3,(H2,33,44)(H,47,48)(H,35,38,46)(H,36,37,45).
What are the key properties of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid has a molecular weight of 651.69 g/mol, XLogP of 3.43, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 154017953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).