N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C₃₆H₄₀N₁₂O₇ — CID 155786898

About N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155786898) has the molecular formula C₃₆H₄₀N₁₂O₇ and a molecular weight of 752.79 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155786898
• Molecular Formula: C₃₆H₄₀N₁₂O₇
• Molecular Weight: 752.79 g/mol
• Exact Mass: 752.31
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C36H40N12O7/c1-5-23-29(55-20(4)40-23)34(53)44-35-41-24-15-21(30(37)50)17-27(54-13-9-12-49)28(24)46(35)10-7-8-11-47-32-25(16-22(18-39-32)31(38)51)42-36(47)43-33(52)26-14-19(3)45-48(26)6-2/h7-8,14-18,49H,5-6,9-13H2,1-4H3,(H2,37,50)(H2,38,51)(H,41,44,53)(H,42,43,52)/b8-7+
• InChIKey: XQYUWSGGMKTXIN-BQYQJAHWSA-N
• XLogP: 2.88
• TPSA: 266.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	2.88
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-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155786898) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is XQYUWSGGMKTXIN-BQYQJAHWSA-N. The full InChI is InChI=1S/C36H40N12O7/c1-5-23-29(55-20(4)40-23)34(53)44-35-41-24-15-21(30(37)50)17-27(54-13-9-12-49)28(24)46(35)10-7-8-11-47-32-25(16-22(18-39-32)31(38)51)42-36(47)43-33(52)26-14-19(3)45-48(26)6-2/h7-8,14-18,49H,5-6,9-13H2,1-4H3,(H2,37,50)(H2,38,51)(H,41,44,53)(H,42,43,52)/b8-7+.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 752.79 g/mol, XLogP of 2.88, 16 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-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155786898 — identifiers, structure, computed properties (public domain)

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