1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide

C46H62N14O6 — CID 174325956

About 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide

1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide (PubChem CID 174325956) has the molecular formula C46H62N14O6 and a molecular weight of 907.09 g/mol. Its IUPAC name is 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide
• PubChem CID: 174325956
• Molecular Formula: C46H62N14O6
• Molecular Weight: 907.09 g/mol
• Exact Mass: 906.50
• IUPAC Name: 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide
• SMILES: COc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC(C)C)n(C/C=C/Cn3c(NC(=O)/C(C=C(C)N)=N/CC(C)C)nc4cc(C(N)=O)cc(OCCCN5CCNCC5)c43)c12
• InChI: InChI=1S/C46H62N14O6/c1-27(2)25-51-35(19-29(5)47)43(63)54-45-53-34-22-32(42(49)62)24-38(66-18-10-13-57-16-11-50-12-17-57)40(34)59(45)15-9-8-14-58-39-33(21-31(41(48)61)23-37(39)65-7)52-46(58)55-44(64)36-20-30(6)56-60(36)26-28(3)4/h8-9,19-24,27-28,50H,10-18,25-26,47H2,1-7H3,(H2,48,61)(H2,49,62)(H,52,55,64)(H,53,54,63)/b9-8+,29-19?,51-35+
• InChIKey: IAIACPHPQJZNPF-JSVUQUAPSA-N
• XLogP: 3.83
• TPSA: 269.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.09
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide (CID 174325956) is 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide is COc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC(C)C)n(C/C=C/Cn3c(NC(=O)/C(C=C(C)N)=N/CC(C)C)nc4cc(C(N)=O)cc(OCCCN5CCNCC5)c43)c12.

What is the InChIKey of 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide?

The InChIKey is IAIACPHPQJZNPF-JSVUQUAPSA-N. The full InChI is InChI=1S/C46H62N14O6/c1-27(2)25-51-35(19-29(5)47)43(63)54-45-53-34-22-32(42(49)62)24-38(66-18-10-13-57-16-11-50-12-17-57)40(34)59(45)15-9-8-14-58-39-33(21-31(41(48)61)23-37(39)65-7)52-46(58)55-44(64)36-20-30(6)56-60(36)26-28(3)4/h8-9,19-24,27-28,50H,10-18,25-26,47H2,1-7H3,(H2,48,61)(H2,49,62)(H,52,55,64)(H,53,54,63)/b9-8+,29-19?,51-35+.

What are the key properties of 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide?

1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide has a molecular weight of 907.09 g/mol, XLogP of 3.83, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[2-[[4-amino-2-(2-methylpropylimino)pent-3-enoyl]amino]-5-carbamoyl-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-2-[[5-methyl-2-(2-methylpropyl)pyrazole-3-carbonyl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 174325956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).