tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate

C50H62N14O8 — CID 168843789

About tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate (PubChem CID 168843789) has the molecular formula C50H62N14O8 and a molecular weight of 987.14 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate
• PubChem CID: 168843789
• Molecular Formula: C50H62N14O8
• Molecular Weight: 987.14 g/mol
• Exact Mass: 986.49
• IUPAC Name: tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CC(C)(C)N3CCN(C(=O)OC(C)(C)C)CC3)c21
• InChI: InChI=1S/C50H62N14O8/c1-11-63-36(24-30(3)57-63)44(67)55-46-53-34-26-32(42(51)65)28-38(70-10)40(34)61(46)17-13-14-18-62-41-35(54-47(62)56-45(68)37-25-31(4)58-64(37)12-2)27-33(43(52)66)29-39(41)71-23-15-16-50(8,9)60-21-19-59(20-22-60)48(69)72-49(5,6)7/h13-14,24-29H,11-12,17-23H2,1-10H3,(H2,51,65)(H2,52,66)(H,53,55,67)(H,54,56,68)/b14-13+
• InChIKey: LTDYTTDMEGXTOE-BUHFOSPRSA-N
• XLogP: 5.12
• TPSA: 266.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.14
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
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 tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate (CID 168843789) is tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CC(C)(C)N3CCN(C(=O)OC(C)(C)C)CC3)c21.

What is the InChIKey of tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate?

The InChIKey is LTDYTTDMEGXTOE-BUHFOSPRSA-N. The full InChI is InChI=1S/C50H62N14O8/c1-11-63-36(24-30(3)57-63)44(67)55-46-53-34-26-32(42(51)65)28-38(70-10)40(34)61(46)17-13-14-18-62-41-35(54-47(62)56-45(68)37-25-31(4)58-64(37)12-2)27-33(43(52)66)29-39(41)71-23-15-16-50(8,9)60-21-19-59(20-22-60)48(69)72-49(5,6)7/h13-14,24-29H,11-12,17-23H2,1-10H3,(H2,51,65)(H2,52,66)(H,53,55,67)(H,54,56,68)/b14-13+.

What are the key properties of tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate has a molecular weight of 987.14 g/mol, XLogP of 5.12, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxy-2-methylpent-3-yn-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168843789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).