(Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine

C47H59N13O7 — CID 171561362

About (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine

(Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine (PubChem CID 171561362) has the molecular formula C47H59N13O7 and a molecular weight of 918.07 g/mol. Its IUPAC name is (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine.

Molecular Properties

• Compound Name: (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine
• PubChem CID: 171561362
• Molecular Formula: C47H59N13O7
• Molecular Weight: 918.07 g/mol
• Exact Mass: 917.47
• IUPAC Name: (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine
• SMILES: CC/N=C(C=O)/C=C(/C)N.CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OC/C=C/COc3cccc(N)c3)c21.CN
• InChI: InChI=1S/C39H42N10O6.C7H12N2O.CH5N/c1-5-49-31(17-24(2)46-49)37(52)45-39-44-29-18-25(23-50)19-32(53-4)34(29)48(39)14-7-6-13-47-35-30(43-38(47)42-3)20-26(36(41)51)21-33(35)55-16-9-8-15-54-28-12-10-11-27(40)22-28;1-3-9-7(5-10)4-6(2)8;1-2/h6-12,17-23H,5,13-16,40H2,1-4H3,(H2,41,51)(H,42,43)(H,44,45,52);4-5H,3,8H2,1-2H3;2H2,1H3/b7-6+,9-8+;6-4-,9-7-
• InChIKey: YVUSJMYLRLBELH-XGYWLLSOSA-N
• XLogP: 5.06
• TPSA: 289.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	918.07
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine?

The IUPAC name of (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine (CID 171561362) is (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine.

What is the SMILES notation for (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine?

The canonical SMILES for (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine is CC/N=C(C=O)/C=C(/C)N.CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OC/C=C/COc3cccc(N)c3)c21.CN.

What is the InChIKey of (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine?

The InChIKey is YVUSJMYLRLBELH-XGYWLLSOSA-N. The full InChI is InChI=1S/C39H42N10O6.C7H12N2O.CH5N/c1-5-49-31(17-24(2)46-49)37(52)45-39-44-29-18-25(23-50)19-32(53-4)34(29)48(39)14-7-6-13-47-35-30(43-38(47)42-3)20-26(36(41)51)21-33(35)55-16-9-8-15-54-28-12-10-11-27(40)22-28;1-3-9-7(5-10)4-6(2)8;1-2/h6-12,17-23H,5,13-16,40H2,1-4H3,(H2,41,51)(H,42,43)(H,44,45,52);4-5H,3,8H2,1-2H3;2H2,1H3/b7-6+,9-8+;6-4-,9-7-;.

What are the key properties of (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine?

(Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine has a molecular weight of 918.07 g/mol, XLogP of 5.06, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-2-ethyliminopent-3-enal;7-[(E)-4-(3-aminophenoxy)but-2-enoxy]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;methanamine is sourced from PubChem (CID 171561362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).