4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid

C37H46N12O4 — CID 167084968

About 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid

4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid (PubChem CID 167084968) has the molecular formula C37H46N12O4 and a molecular weight of 722.86 g/mol. Its IUPAC name is 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
• PubChem CID: 167084968
• Molecular Formula: C37H46N12O4
• Molecular Weight: 722.86 g/mol
• Exact Mass: 722.38
• IUPAC Name: 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
• SMILES: CCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(NC)cccc3n2CCCCn2c(N)nc3cc(C(N)=O)ccc32)c1C(=O)O
• InChI: InChI=1S/C37H46N12O4/c1-5-48-32(35(52)53)25(23(3)45-48)12-7-6-8-19-49-30(20-22(2)44-49)34(51)43-37-42-31-26(40-4)13-11-14-29(31)47(37)18-10-9-17-46-28-16-15-24(33(38)50)21-27(28)41-36(46)39/h11,13-16,20-21,40H,5-10,12,17-19H2,1-4H3,(H2,38,50)(H2,39,41)(H,52,53)(H,42,43,51)
• InChIKey: NJJMTFAWDJHZJH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 218.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.86
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?

The IUPAC name of 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid (CID 167084968) is 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?

The canonical SMILES for 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid is CCn1nc(C)c(CCCCCn2nc(C)cc2C(=O)Nc2nc3c(NC)cccc3n2CCCCn2c(N)nc3cc(C(N)=O)ccc32)c1C(=O)O.

What is the InChIKey of 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?

The InChIKey is NJJMTFAWDJHZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N12O4/c1-5-48-32(35(52)53)25(23(3)45-48)12-7-6-8-19-49-30(20-22(2)44-49)34(51)43-37-42-31-26(40-4)13-11-14-29(31)47(37)18-10-9-17-46-28-16-15-24(33(38)50)21-27(28)41-36(46)39/h11,13-16,20-21,40H,5-10,12,17-19H2,1-4H3,(H2,38,50)(H2,39,41)(H,52,53)(H,42,43,51).

What are the key properties of 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid?

4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid has a molecular weight of 722.86 g/mol, XLogP of 4.98, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[[1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]-4-(methylamino)benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 167084968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).