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

C34H36N10O6 — CID 165146904

IUPAC1-[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
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C34H36N10O6/c1-5-43-27(15-19(3)39-43)29(45)37-33-35-23-17-21(31(47)48)9-11-25(23)41(33)13-7-8-14-42-26-12-10-22(32(49)50)18-24(26)36-34(42)38-30(46)28-16-20(4)40-44(28)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,47,48)(H,49,50)(H,35,37,45)(H,36,38,46)
InChIKeyJKYMLSMCLLMIGU-UHFFFAOYSA-N
MW680.73 g/mol
LogP4.82
Rot. Bonds13

About 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

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 (PubChem CID 165146904) has the molecular formula C34H36N10O6 and a molecular weight of 680.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID165146904
Molecular FormulaC34H36N10O6
Molecular Weight680.73 g/mol
Exact Mass680.28
IUPAC Name1-[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
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C34H36N10O6/c1-5-43-27(15-19(3)39-43)29(45)37-33-35-23-17-21(31(47)48)9-11-25(23)41(33)13-7-8-14-42-26-12-10-22(32(49)50)18-24(26)36-34(42)38-30(46)28-16-20(4)40-44(28)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,47,48)(H,49,50)(H,35,37,45)(H,36,38,46)
InChIKeyJKYMLSMCLLMIGU-UHFFFAOYSA-N
XLogP4.82
TPSA204.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 165146904) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 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?
The InChIKey is JKYMLSMCLLMIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N10O6/c1-5-43-27(15-19(3)39-43)29(45)37-33-35-23-17-21(31(47)48)9-11-25(23)41(33)13-7-8-14-42-26-12-10-22(32(49)50)18-24(26)36-34(42)38-30(46)28-16-20(4)40-44(28)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3,(H,47,48)(H,49,50)(H,35,37,45)(H,36,38,46).
What are the key properties of 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?
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 has a molecular weight of 680.73 g/mol, XLogP of 4.82, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165146904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).