4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid

C28H32N8O7 — CID 131986663

About 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid

4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid (PubChem CID 131986663) has the molecular formula C28H32N8O7 and a molecular weight of 592.61 g/mol. Its IUPAC name is 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid
• PubChem CID: 131986663
• Molecular Formula: C28H32N8O7
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.24
• IUPAC Name: 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1OC
• InChI: InChI=1S/C28H32N8O7/c1-5-35-22(12-15(2)33-35)26(38)32-28-31-19-13-17(25(29)37)8-9-20(19)34(28)11-7-6-10-30-23-21(36(41)42)14-18(27(39)40)16(3)24(23)43-4/h8-9,12-14,30H,5-7,10-11H2,1-4H3,(H2,29,37)(H,39,40)(H,31,32,38)
• InChIKey: GZFKTZLKVHZEBE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 209.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid?

The IUPAC name of 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid (CID 131986663) is 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid.

What is the SMILES notation for 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid?

The canonical SMILES for 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1OC.

What is the InChIKey of 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid?

The InChIKey is GZFKTZLKVHZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O7/c1-5-35-22(12-15(2)33-35)26(38)32-28-31-19-13-17(25(29)37)8-9-20(19)34(28)11-7-6-10-30-23-21(36(41)42)14-18(27(39)40)16(3)24(23)43-4/h8-9,12-14,30H,5-7,10-11H2,1-4H3,(H2,29,37)(H,39,40)(H,31,32,38).

What are the key properties of 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid?

4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid has a molecular weight of 592.61 g/mol, XLogP of 3.73, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 131986663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).