[6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine

C42H55N11O8 — CID 171520119

About [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine

[6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine (PubChem CID 171520119) has the molecular formula C42H55N11O8 and a molecular weight of 841.97 g/mol. Its IUPAC name is [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine.

Molecular Properties

• Compound Name: [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine
• PubChem CID: 171520119
• Molecular Formula: C42H55N11O8
• Molecular Weight: 841.97 g/mol
• Exact Mass: 841.42
• IUPAC Name: [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine
• SMILES: C=C(C)C(=O)OCCCCCC(=O)NCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(N)nc4cc(C=O)cc(OC)c43)c12.CN
• InChI: InChI=1S/C41H50N10O8.CH5N/c1-6-51-31(19-26(4)48-51)38(55)47-41-46-30-22-28(37(42)54)23-33(58-18-12-14-44-34(53)13-8-7-11-17-59-39(56)25(2)3)36(30)50(41)16-10-9-15-49-35-29(45-40(49)43)20-27(24-52)21-32(35)57-5;1-2/h9-10,19-24H,2,6-8,11-18H2,1,3-5H3,(H2,42,54)(H2,43,45)(H,44,53)(H,46,47,55);2H2,1H3/b10-9+
• InChIKey: MDNSYHZPXRLIGM-RRABGKBLSA-N
• XLogP: 4.06
• TPSA: 268.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.97
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine?

The IUPAC name of [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine (CID 171520119) is [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine.

What is the SMILES notation for [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine?

The canonical SMILES for [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine is C=C(C)C(=O)OCCCCCC(=O)NCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c(N)nc4cc(C=O)cc(OC)c43)c12.CN.

What is the InChIKey of [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine?

The InChIKey is MDNSYHZPXRLIGM-RRABGKBLSA-N. The full InChI is InChI=1S/C41H50N10O8.CH5N/c1-6-51-31(19-26(4)48-51)38(55)47-41-46-30-22-28(37(42)54)23-33(58-18-12-14-44-34(53)13-8-7-11-17-59-39(56)25(2)3)36(30)50(41)16-10-9-15-49-35-29(45-40(49)43)20-27(24-52)21-32(35)57-5;1-2/h9-10,19-24H,2,6-8,11-18H2,1,3-5H3,(H2,42,54)(H2,43,45)(H,44,53)(H,46,47,55);2H2,1H3/b10-9+;.

What are the key properties of [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine?

[6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine has a molecular weight of 841.97 g/mol, XLogP of 4.06, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[3-[(E)-4-(2-amino-5-formyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-6-oxohexyl] 2-methylprop-2-enoate;methanamine is sourced from PubChem (CID 171520119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).