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]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C₃₅H₃₈N₁₂O₇ — CID 155786937

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]-2,4-dimethyl-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 155786937) has the molecular formula C₃₅H₃₈N₁₂O₇ and a molecular weight of 738.77 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]-2,4-dimethyl-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155786937
• Molecular Formula: C₃₅H₃₈N₁₂O₇
• Molecular Weight: 738.77 g/mol
• Exact Mass: 738.30
• 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]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C35H38N12O7/c1-5-47-25(13-18(2)44-47)32(51)42-35-41-24-15-22(30(37)50)17-38-31(24)46(35)10-7-6-9-45-27-23(14-21(29(36)49)16-26(27)53-12-8-11-48)40-34(45)43-33(52)28-19(3)39-20(4)54-28/h6-7,13-17,48H,5,8-12H2,1-4H3,(H2,36,49)(H2,37,50)(H,40,43,52)(H,41,42,51)/b7-6+
• InChIKey: VLTMFGPIEBQFQB-VOTSOKGWSA-N
• XLogP: 2.63
• TPSA: 266.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.77
LogP ≤ 5	2.63
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]-2,4-dimethyl-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 155786937) 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]-2,4-dimethyl-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]-2,4-dimethyl-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2C)nc2cc(C(N)=O)cc(OCCCO)c21.

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]-2,4-dimethyl-1,3-oxazole-5-carboxamide?

The InChIKey is VLTMFGPIEBQFQB-VOTSOKGWSA-N. The full InChI is InChI=1S/C35H38N12O7/c1-5-47-25(13-18(2)44-47)32(51)42-35-41-24-15-22(30(37)50)17-38-31(24)46(35)10-7-6-9-45-27-23(14-21(29(36)49)16-26(27)53-12-8-11-48)40-34(45)43-33(52)28-19(3)39-20(4)54-28/h6-7,13-17,48H,5,8-12H2,1-4H3,(H2,36,49)(H2,37,50)(H,40,43,52)(H,41,42,51)/b7-6+.

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]-2,4-dimethyl-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 738.77 g/mol, XLogP of 2.63, 15 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]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155786937 — identifiers, structure, computed properties (public domain)

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