(Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane

C37H48N12O6 — CID 178003083

About (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane

(Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane (PubChem CID 178003083) has the molecular formula C37H48N12O6 and a molecular weight of 756.87 g/mol. Its IUPAC name is (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane
• PubChem CID: 178003083
• Molecular Formula: C37H48N12O6
• Molecular Weight: 756.87 g/mol
• Exact Mass: 756.38
• IUPAC Name: (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane
• SMILES: CC.CC/N=C(C=O)/C=C(/C)N.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(O)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(O)c21
• InChI: InChI=1S/C28H30N10O5.C7H12N2O.C2H6/c1-4-38-19(9-14(2)35-38)26(43)34-28-33-18-11-16(25(30)42)13-21(40)23(18)37(28)8-6-5-7-36-22-17(32-27(36)31-3)10-15(24(29)41)12-20(22)39;1-3-9-7(5-10)4-6(2)8;1-2/h5-6,9-13,39-40H,4,7-8H2,1-3H3,(H2,29,41)(H2,30,42)(H,31,32)(H,33,34,43);4-5H,3,8H2,1-2H3;1-2H3/b6-5+;6-4-,9-7-
• InChIKey: BEYZDFRALJJQMT-OTABELQBSA-N
• XLogP: 3.61
• TPSA: 276.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.87
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane?

The IUPAC name of (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane (CID 178003083) is (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane.

What is the SMILES notation for (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane?

The canonical SMILES for (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane is CC.CC/N=C(C=O)/C=C(/C)N.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(O)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(O)c21.

What is the InChIKey of (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane?

The InChIKey is BEYZDFRALJJQMT-OTABELQBSA-N. The full InChI is InChI=1S/C28H30N10O5.C7H12N2O.C2H6/c1-4-38-19(9-14(2)35-38)26(43)34-28-33-18-11-16(25(30)42)13-21(40)23(18)37(28)8-6-5-7-36-22-17(32-27(36)31-3)10-15(24(29)41)12-20(22)39;1-3-9-7(5-10)4-6(2)8;1-2/h5-6,9-13,39-40H,4,7-8H2,1-3H3,(H2,29,41)(H2,30,42)(H,31,32)(H,33,34,43);4-5H,3,8H2,1-2H3;1-2H3/b6-5+;6-4-,9-7-;.

What are the key properties of (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane?

(Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane has a molecular weight of 756.87 g/mol, XLogP of 3.61, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-2-ethyliminopent-3-enal;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-7-hydroxy-2-(methylamino)benzimidazole-5-carboxamide;ethane is sourced from PubChem (CID 178003083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).