8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid

C50H66N14O8 — CID 170007470

About 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid

8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid (PubChem CID 170007470) has the molecular formula C50H66N14O8 and a molecular weight of 991.17 g/mol. Its IUPAC name is 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid.

Molecular Properties

• Compound Name: 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid
• PubChem CID: 170007470
• Molecular Formula: C50H66N14O8
• Molecular Weight: 991.17 g/mol
• Exact Mass: 990.52
• IUPAC Name: 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid
• 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(OCCCN3CCN(CCCCCCCC(=O)O)CC3)c21
• InChI: InChI=1S/C50H66N14O8/c1-6-63-38(26-32(3)57-63)47(69)55-49-53-36-28-34(45(51)67)30-40(71-5)43(36)61(49)19-13-14-20-62-44-37(54-50(62)56-48(70)39-27-33(4)58-64(39)7-2)29-35(46(52)68)31-41(44)72-25-15-18-60-23-21-59(22-24-60)17-12-10-8-9-11-16-42(65)66/h13-14,26-31H,6-12,15-25H2,1-5H3,(H2,51,67)(H2,52,68)(H,65,66)(H,53,55,69)(H,54,56,70)/b14-13+
• InChIKey: QATVVDZLNLXKFY-BUHFOSPRSA-N
• XLogP: 5.21
• TPSA: 277.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.17
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
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 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid?

The IUPAC name of 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid (CID 170007470) is 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid.

What is the SMILES notation for 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid?

The canonical SMILES for 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid 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(OCCCN3CCN(CCCCCCCC(=O)O)CC3)c21.

What is the InChIKey of 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid?

The InChIKey is QATVVDZLNLXKFY-BUHFOSPRSA-N. The full InChI is InChI=1S/C50H66N14O8/c1-6-63-38(26-32(3)57-63)47(69)55-49-53-36-28-34(45(51)67)30-40(71-5)43(36)61(49)19-13-14-20-62-44-37(54-50(62)56-48(70)39-27-33(4)58-64(39)7-2)29-35(46(52)68)31-41(44)72-25-15-18-60-23-21-59(22-24-60)17-12-10-8-9-11-16-42(65)66/h13-14,26-31H,6-12,15-25H2,1-5H3,(H2,51,67)(H2,52,68)(H,65,66)(H,53,55,69)(H,54,56,70)/b14-13+.

What are the key properties of 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid?

8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid has a molecular weight of 991.17 g/mol, XLogP of 5.21, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid is sourced from PubChem (CID 170007470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).