N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

C38H43N11O7S — CID 155041273

About N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155041273) has the molecular formula C38H43N11O7S and a molecular weight of 797.90 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 155041273
• Molecular Formula: C38H43N11O7S
• Molecular Weight: 797.90 g/mol
• Exact Mass: 797.31
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C38H43N11O7S/c1-6-24-32(57-21(4)41-24)36(54)45-38-43-26-17-23(34(40)52)19-29(56-14-10-13-50)31(26)48(38)12-9-8-11-47-30-25(16-22(33(39)51)18-28(30)55-5)42-37(47)44-35(53)27-15-20(3)46-49(27)7-2/h8-9,15-19,50H,6-7,10-14H2,1-5H3,(H2,39,51)(H2,40,52)(H,42,44,53)(H,43,45,54)/b9-8+
• InChIKey: YJWBCPAFMGEFRG-CMDGGOBGSA-N
• XLogP: 3.97
• TPSA: 249.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.90
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 155041273) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is YJWBCPAFMGEFRG-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H43N11O7S/c1-6-24-32(57-21(4)41-24)36(54)45-38-43-26-17-23(34(40)52)19-29(56-14-10-13-50)31(26)48(38)12-9-8-11-47-30-25(16-22(33(39)51)18-28(30)55-5)42-37(47)44-35(53)27-15-20(3)46-49(27)7-2/h8-9,15-19,50H,6-7,10-14H2,1-5H3,(H2,39,51)(H2,40,52)(H,42,44,53)(H,43,45,54)/b9-8+.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 797.90 g/mol, XLogP of 3.97, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155041273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).