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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C48H60N14O8 — CID 176693544

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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 176693544) has the molecular formula C48H60N14O8 and a molecular weight of 961.10 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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 176693544
• Molecular Formula: C48H60N14O8
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.47
• 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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CC4(C3)CN(C(=O)CCC(C)C)CCO4)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C48H60N14O8/c1-7-33-40(70-30(6)52-33)45(67)56-46-53-34-21-31(41(49)64)23-37(68-18-11-14-58-25-48(26-58)27-59(17-19-69-48)38(63)13-12-28(3)4)39(34)60(46)15-9-10-16-61-43-35(22-32(24-51-43)42(50)65)54-47(61)55-44(66)36-20-29(5)57-62(36)8-2/h9-10,20-24,28H,7-8,11-19,25-27H2,1-6H3,(H2,49,64)(H2,50,65)(H,53,56,67)(H,54,55,66)/b10-9+
• InChIKey: WMSMFKZKAGIUAN-MDZDMXLPSA-N
• XLogP: 4.24
• TPSA: 278.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.10
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 176693544) 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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CC4(C3)CN(C(=O)CCC(C)C)CCO4)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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is WMSMFKZKAGIUAN-MDZDMXLPSA-N. The full InChI is InChI=1S/C48H60N14O8/c1-7-33-40(70-30(6)52-33)45(67)56-46-53-34-21-31(41(49)64)23-37(68-18-11-14-58-25-48(26-58)27-59(17-19-69-48)38(63)13-12-28(3)4)39(34)60(46)15-9-10-16-61-43-35(22-32(24-51-43)42(50)65)54-47(61)55-44(66)36-20-29(5)57-62(36)8-2/h9-10,20-24,28H,7-8,11-19,25-27H2,1-6H3,(H2,49,64)(H2,50,65)(H,53,56,67)(H,54,55,66)/b10-9+.

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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 961.10 g/mol, XLogP of 4.24, 20 rotatable bonds, 4 hydrogen bond donors, and 17 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-[8-(4-methylpentanoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 176693544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).