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

C49H63N13O8 — CID 167084969

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

tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate (PubChem CID 167084969) has the molecular formula C49H63N13O8 and a molecular weight of 962.13 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate
• PubChem CID: 167084969
• Molecular Formula: C49H63N13O8
• Molecular Weight: 962.13 g/mol
• Exact Mass: 961.49
• IUPAC Name: tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)CCc1nc2cc(C(N)=O)cc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C49H63N13O8/c1-9-61-36(24-30(3)55-61)38(63)14-15-41-52-34-26-33(45(51)65)29-40(69-23-13-16-57-19-21-58(22-20-57)48(67)70-49(5,6)7)43(34)59(41)17-11-12-18-60-42-35(27-32(44(50)64)28-39(42)68-8)53-47(60)54-46(66)37-25-31(4)56-62(37)10-2/h11-12,24-29H,9-10,13-23H2,1-8H3,(H2,50,64)(H2,51,65)(H,53,54,66)/b12-11+
• InChIKey: PCVWHTRVTAKJLB-VAWYXSNFSA-N
• XLogP: 5.29
• TPSA: 254.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.13
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate (CID 167084969) is tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate is CCn1nc(C)cc1C(=O)CCc1nc2cc(C(N)=O)cc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

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

The InChIKey is PCVWHTRVTAKJLB-VAWYXSNFSA-N. The full InChI is InChI=1S/C49H63N13O8/c1-9-61-36(24-30(3)55-61)38(63)14-15-41-52-34-26-33(45(51)65)29-40(69-23-13-16-57-19-21-58(22-20-57)48(67)70-49(5,6)7)43(34)59(41)17-11-12-18-60-42-35(27-32(44(50)64)28-39(42)68-8)53-47(60)54-46(66)37-25-31(4)56-62(37)10-2/h11-12,24-29H,9-10,13-23H2,1-8H3,(H2,50,64)(H2,51,65)(H,53,54,66)/b12-11+.

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

tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 962.13 g/mol, XLogP of 5.29, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropyl]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 167084969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).