N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid

C84H96F2N22O16S2 — CID 165011384

About N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid (PubChem CID 165011384) has the molecular formula C84H96F2N22O16S2 and a molecular weight of 1771.96 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid
• PubChem CID: 165011384
• Molecular Formula: C84H96F2N22O16S2
• Molecular Weight: 1771.96 g/mol
• Exact Mass: 1770.68
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid
• SMILES: CCc1nc(C)sc1C(=O)Nc1nc2cc(C(=O)O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2c(F)c(C)nn2CC)nc2cc(C(=O)O)cc(OC)c21.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2c(F)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C42H49FN12O7S.C42H47FN10O9S/c1-6-27-36(63-24(4)46-27)40(59)50-42-48-29-20-26(38(45)57)22-31(62-16-10-11-52-14-17-61-18-15-52)34(29)54(42)13-9-8-12-53-33-28(19-25(37(44)56)21-30(33)60-5)47-41(53)49-39(58)35-32(43)23(3)51-55(35)7-2;1-6-27-36(63-24(4)44-27)38(55)48-42-46-29-20-26(40(58)59)22-31(62-16-10-11-50-14-17-61-18-15-50)34(29)52(42)13-9-8-12-51-33-28(19-25(39(56)57)21-30(33)60-5)45-41(51)47-37(54)35-32(43)23(3)49-53(35)7-2/h8-9,19-22H,6-7,10-18H2,1-5H3,(H2,44,56)(H2,45,57)(H,47,49,58)(H,48,50,59);8-9,19-22H,6-7,10-18H2,1-5H3,(H,56,57)(H,58,59)(H,45,47,54)(H,46,48,55)/b2*9-8+
• InChIKey: JTLOZISUZATQSY-AFBQNKFHSA-N
• XLogP: 10.09
• TPSA: 471.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1771.96
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

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 N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid (CID 165011384) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid is CCc1nc(C)sc1C(=O)Nc1nc2cc(C(=O)O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2c(F)c(C)nn2CC)nc2cc(C(=O)O)cc(OC)c21.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2c(F)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid?

The InChIKey is JTLOZISUZATQSY-AFBQNKFHSA-N. The full InChI is InChI=1S/C42H49FN12O7S.C42H47FN10O9S/c1-6-27-36(63-24(4)46-27)40(59)50-42-48-29-20-26(38(45)57)22-31(62-16-10-11-52-14-17-61-18-15-52)34(29)54(42)13-9-8-12-53-33-28(19-25(37(44)56)21-30(33)60-5)47-41(53)49-39(58)35-32(43)23(3)51-55(35)7-2;1-6-27-36(63-24(4)44-27)38(55)48-42-46-29-20-26(40(58)59)22-31(62-16-10-11-50-14-17-61-18-15-50)34(29)52(42)13-9-8-12-51-33-28(19-25(39(56)57)21-30(33)60-5)45-41(51)47-37(54)35-32(43)23(3)49-53(35)7-2/h8-9,19-22H,6-7,10-18H2,1-5H3,(H2,44,56)(H2,45,57)(H,47,49,58)(H,48,50,59);8-9,19-22H,6-7,10-18H2,1-5H3,(H,56,57)(H,58,59)(H,45,47,54)(H,46,48,55)/b2*9-8+.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid?

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid has a molecular weight of 1771.96 g/mol, XLogP of 10.09, 36 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;1-[(E)-4-[5-carboxy-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylic acid is sourced from PubChem (CID 165011384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).