methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate

C50H60N12O9 — CID 168843704

About methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate

methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate (PubChem CID 168843704) has the molecular formula C50H60N12O9 and a molecular weight of 973.10 g/mol. Its IUPAC name is methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate
• PubChem CID: 168843704
• Molecular Formula: C50H60N12O9
• Molecular Weight: 973.10 g/mol
• Exact Mass: 972.46
• IUPAC Name: methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CCC3CCN(C(=O)OC(C)(C)C)CC3)c21
• InChI: InChI=1S/C50H60N12O9/c1-10-61-37(24-30(3)56-61)44(64)54-47-53-36-27-34(46(66)69-9)29-39(68-8)41(36)59(47)19-13-14-20-60-42-35(52-48(60)55-45(65)38-25-31(4)57-62(38)11-2)26-33(43(51)63)28-40(42)70-23-15-12-16-32-17-21-58(22-18-32)49(67)71-50(5,6)7/h13-14,24-29,32H,10-11,16-23H2,1-9H3,(H2,51,63)(H,52,55,65)(H,53,54,64)/b14-13+
• InChIKey: YSHGRDKRGDEJKN-BUHFOSPRSA-N
• XLogP: 6.51
• TPSA: 246.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.10
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate?

The IUPAC name of methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate (CID 168843704) is methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate.

What is the SMILES notation for methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate?

The canonical SMILES for methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CCC3CCN(C(=O)OC(C)(C)C)CC3)c21.

What is the InChIKey of methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate?

The InChIKey is YSHGRDKRGDEJKN-BUHFOSPRSA-N. The full InChI is InChI=1S/C50H60N12O9/c1-10-61-37(24-30(3)56-61)44(64)54-47-53-36-27-34(46(66)69-9)29-39(68-8)41(36)59(47)19-13-14-20-60-42-35(52-48(60)55-45(65)38-25-31(4)57-62(38)11-2)26-33(43(51)63)28-40(42)70-23-15-12-16-32-17-21-58(22-18-32)49(67)71-50(5,6)7/h13-14,24-29,32H,10-11,16-23H2,1-9H3,(H2,51,63)(H,52,55,65)(H,53,54,64)/b14-13+.

What are the key properties of methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate?

methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate has a molecular weight of 973.10 g/mol, XLogP of 6.51, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate is sourced from PubChem (CID 168843704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).