7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde

C39H49N13O6 — CID 145380558

About 7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde

7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde (PubChem CID 145380558) has the molecular formula C39H49N13O6 and a molecular weight of 795.91 g/mol. Its IUPAC name is 7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
• PubChem CID: 145380558
• Molecular Formula: C39H49N13O6
• Molecular Weight: 795.91 g/mol
• Exact Mass: 795.39
• IUPAC Name: 7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(CN)c21.CCn1nc(C)cc1C=O
• InChI: InChI=1S/C32H39N11O5.C7H10N2O/c1-4-43-24(12-18(2)40-43)30(47)39-32-38-23-15-20(29(35)46)16-25(48-11-7-10-44)27(23)42(32)9-6-5-8-41-26-21(17-33)13-19(28(34)45)14-22(26)37-31(41)36-3;1-3-9-7(5-10)4-6(2)8-9/h5-6,12-16,44H,4,7-11,17,33H2,1-3H3,(H2,34,45)(H2,35,46)(H,36,37)(H,38,39,47);4-5H,3H2,1-2H3/b6-5+
• InChIKey: UMWVBZFWQYJMSR-IPZCTEOASA-N
• XLogP: 2.90
• TPSA: 271.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The IUPAC name of 7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde (CID 145380558) is 7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde.

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

The canonical SMILES for 7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(CN)c21.CCn1nc(C)cc1C=O.

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

The InChIKey is UMWVBZFWQYJMSR-IPZCTEOASA-N. The full InChI is InChI=1S/C32H39N11O5.C7H10N2O/c1-4-43-24(12-18(2)40-43)30(47)39-32-38-23-15-20(29(35)46)16-25(48-11-7-10-44)27(23)42(32)9-6-5-8-41-26-21(17-33)13-19(28(34)45)14-22(26)37-31(41)36-3;1-3-9-7(5-10)4-6(2)8-9/h5-6,12-16,44H,4,7-11,17,33H2,1-3H3,(H2,34,45)(H2,35,46)(H,36,37)(H,38,39,47);4-5H,3H2,1-2H3/b6-5+;.

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

7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde has a molecular weight of 795.91 g/mol, XLogP of 2.90, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 145380558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).