1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C54H70N18O7 — CID 176693702

About 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 176693702) has the molecular formula C54H70N18O7 and a molecular weight of 1083.27 g/mol. Its IUPAC name is 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 176693702
• Molecular Formula: C54H70N18O7
• Molecular Weight: 1083.27 g/mol
• Exact Mass: 1082.57
• IUPAC Name: 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• 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(OCCCN3CCC(c4nnc5n4CCN(C(=O)C(N)CC(C)C)C5)CC3)c21
• InChI: InChI=1S/C54H70N18O7/c1-8-71-40(24-32(5)64-71)50(75)60-53-58-38-26-35(47(56)73)28-42(78-7)45(38)69(53)16-10-11-17-70-46-39(59-54(70)61-51(76)41-25-33(6)65-72(41)9-2)27-36(48(57)74)29-43(46)79-22-12-15-66-18-13-34(14-19-66)49-63-62-44-30-67(20-21-68(44)49)52(77)37(55)23-31(3)4/h10-11,24-29,31,34,37H,8-9,12-23,30,55H2,1-7H3,(H2,56,73)(H2,57,74)(H,58,60,75)(H,59,61,76)/b11-10+
• InChIKey: ZCDKSJXEAISHPL-ZHACJKMWSA-N
• XLogP: 4.36
• TPSA: 314.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.27
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 176693702) is 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide 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(OCCCN3CCC(c4nnc5n4CCN(C(=O)C(N)CC(C)C)C5)CC3)c21.

What is the InChIKey of 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is ZCDKSJXEAISHPL-ZHACJKMWSA-N. The full InChI is InChI=1S/C54H70N18O7/c1-8-71-40(24-32(5)64-71)50(75)60-53-58-38-26-35(47(56)73)28-42(78-7)45(38)69(53)16-10-11-17-70-46-39(59-54(70)61-51(76)41-25-33(6)65-72(41)9-2)27-36(48(57)74)29-43(46)79-22-12-15-66-18-13-34(14-19-66)49-63-62-44-30-67(20-21-68(44)49)52(77)37(55)23-31(3)4/h10-11,24-29,31,34,37H,8-9,12-23,30,55H2,1-7H3,(H2,56,73)(H2,57,74)(H,58,60,75)(H,59,61,76)/b11-10+.

What are the key properties of 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 1083.27 g/mol, XLogP of 4.36, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[7-[3-[4-[7-(2-amino-4-methylpentanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 176693702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).