2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine

C36H44N12O5 — CID 145380493

About 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine

2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine (PubChem CID 145380493) has the molecular formula C36H44N12O5 and a molecular weight of 724.83 g/mol. Its IUPAC name is 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine.

Molecular Properties

• Compound Name: 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine
• PubChem CID: 145380493
• Molecular Formula: C36H44N12O5
• Molecular Weight: 724.83 g/mol
• Exact Mass: 724.36
• IUPAC Name: 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2c(NC(=O)CO)cccc21.CN
• InChI: InChI=1S/C35H39N11O5.CH5N/c1-5-45-28(16-21(3)41-45)32(50)39-34-37-25-18-23(19-47)12-13-26(25)43(34)14-7-8-15-44-27-11-9-10-24(36-30(49)20-48)31(27)38-35(44)40-33(51)29-17-22(4)42-46(29)6-2;1-2/h9-13,16-19,48H,5-8,14-15,20H2,1-4H3,(H,36,49)(H,37,39,50)(H,38,40,51);2H2,1H3
• InChIKey: JNKGUZYSHDJILH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 221.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.83
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine?

The IUPAC name of 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine (CID 145380493) is 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine.

What is the SMILES notation for 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine?

The canonical SMILES for 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine is CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2c(NC(=O)CO)cccc21.CN.

What is the InChIKey of 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine?

The InChIKey is JNKGUZYSHDJILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N11O5.CH5N/c1-5-45-28(16-21(3)41-45)32(50)39-34-37-25-18-23(19-47)12-13-26(25)43(34)14-7-8-15-44-27-11-9-10-24(36-30(49)20-48)31(27)38-35(44)40-33(51)29-17-22(4)42-46(29)6-2;1-2/h9-13,16-19,48H,5-8,14-15,20H2,1-4H3,(H,36,49)(H,37,39,50)(H,38,40,51);2H2,1H3.

What are the key properties of 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine?

2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine has a molecular weight of 724.83 g/mol, XLogP of 3.74, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-[(2-hydroxyacetyl)amino]benzimidazol-1-yl]butyl]-5-formylbenzimidazol-2-yl]-5-methylpyrazole-3-carboxamide;methanamine is sourced from PubChem (CID 145380493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).