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

C40H48N10O8 — CID 155786918

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

N-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155786918) has the molecular formula C40H48N10O8 and a molecular weight of 796.89 g/mol. Its IUPAC name is N-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155786918
• Molecular Formula: C40H48N10O8
• Molecular Weight: 796.89 g/mol
• Exact Mass: 796.37
• IUPAC Name: N-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(CN(C)C)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C40H48N10O8/c1-8-26-34(57-22(3)42-26)37(53)46-39-44-28-17-24(21-48(5)6)18-30(55-7)32(28)49(39)13-10-11-14-50-33-29(19-25(36(41)52)20-31(33)56-16-12-15-51)45-40(50)47-38(54)35-27(9-2)43-23(4)58-35/h10-11,17-20,51H,8-9,12-16,21H2,1-7H3,(H2,41,52)(H,44,46,53)(H,45,47,54)/b11-10+
• InChIKey: LCNFQNNNMDXLGQ-ZHACJKMWSA-N
• XLogP: 4.79
• TPSA: 230.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.89
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
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-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155786918) is N-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

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

The canonical SMILES for N-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(CN(C)C)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.

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

The InChIKey is LCNFQNNNMDXLGQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C40H48N10O8/c1-8-26-34(57-22(3)42-26)37(53)46-39-44-28-17-24(21-48(5)6)18-30(55-7)32(28)49(39)13-10-11-14-50-33-29(19-25(36(41)52)20-31(33)56-16-12-15-51)45-40(50)47-38(54)35-27(9-2)43-23(4)58-35/h10-11,17-20,51H,8-9,12-16,21H2,1-7H3,(H2,41,52)(H,44,46,53)(H,45,47,54)/b11-10+.

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

N-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 796.89 g/mol, XLogP of 4.79, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-5-[(dimethylamino)methyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).