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

C35H39N11O5 — CID 152562312

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-4,5-dimethylpyrazole-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-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid (PubChem CID 152562312) has the molecular formula C35H39N11O5 and a molecular weight of 693.77 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
• PubChem CID: 152562312
• Molecular Formula: C35H39N11O5
• Molecular Weight: 693.77 g/mol
• Exact Mass: 693.31
• IUPAC Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2c(C)c(C)nn2CC)nc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C35H39N11O5/c1-6-45-28(16-19(3)41-45)31(48)39-34-37-24-17-22(30(36)47)10-12-26(24)43(34)14-8-9-15-44-27-13-11-23(33(50)51)18-25(27)38-35(44)40-32(49)29-20(4)21(5)42-46(29)7-2/h10-13,16-18H,6-9,14-15H2,1-5H3,(H2,36,47)(H,50,51)(H,37,39,48)(H,38,40,49)
• InChIKey: YPTLSKUUEAXDET-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 209.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.77
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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-ethyl-4,5-dimethylpyrazole-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-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid (CID 152562312) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-4,5-dimethylpyrazole-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-ethyl-4,5-dimethylpyrazole-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-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2c(C)c(C)nn2CC)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-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid?

The InChIKey is YPTLSKUUEAXDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N11O5/c1-6-45-28(16-19(3)41-45)31(48)39-34-37-24-17-22(30(36)47)10-12-26(24)43(34)14-8-9-15-44-27-13-11-23(33(50)51)18-25(27)38-35(44)40-32(49)29-20(4)21(5)42-46(29)7-2/h10-13,16-18H,6-9,14-15H2,1-5H3,(H2,36,47)(H,50,51)(H,37,39,48)(H,38,40,49).

What are the key properties of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-4,5-dimethylpyrazole-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-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid has a molecular weight of 693.77 g/mol, XLogP of 4.53, 13 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-ethyl-4,5-dimethylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 152562312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).