1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide

C34H44N10O7 — CID 131999992

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide (PubChem CID 131999992) has the molecular formula C34H44N10O7 and a molecular weight of 704.79 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide
• PubChem CID: 131999992
• Molecular Formula: C34H44N10O7
• Molecular Weight: 704.79 g/mol
• Exact Mass: 704.34
• IUPAC Name: 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1CCCCn1c(NC)nc2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C34H44N10O7/c1-4-44-25(15-20(2)41-44)32(49)40-34-39-24-17-22(31(36)48)19-27(51-14-8-12-46)29(24)43(34)10-6-5-9-42-28-23(38-33(42)37-3)16-21(30(35)47)18-26(28)50-13-7-11-45/h15-19,45-46H,4-14H2,1-3H3,(H2,35,47)(H2,36,48)(H,37,38)(H,39,40,49)
• InChIKey: MKYODUJIZXPOGM-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 239.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.79
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide?

The IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide (CID 131999992) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1CCCCn1c(NC)nc2cc(C(N)=O)cc(OCCCO)c21.

What is the InChIKey of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide?

The InChIKey is MKYODUJIZXPOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N10O7/c1-4-44-25(15-20(2)41-44)32(49)40-34-39-24-17-22(31(36)48)19-27(51-14-8-12-46)29(24)43(34)10-6-5-9-42-28-23(38-33(42)37-3)16-21(30(35)47)18-26(28)50-13-7-11-45/h15-19,45-46H,4-14H2,1-3H3,(H2,35,47)(H2,36,48)(H,37,38)(H,39,40,49).

What are the key properties of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide?

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide has a molecular weight of 704.79 g/mol, XLogP of 2.41, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide is sourced from PubChem (CID 131999992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).