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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C48H53N13O11 — CID 169223675

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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 169223675) has the molecular formula C48H53N13O11 and a molecular weight of 988.03 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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 169223675
• Molecular Formula: C48H53N13O11
• Molecular Weight: 988.03 g/mol
• Exact Mass: 987.40
• 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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC3CN(C(=O)CCN4C(=O)C=CC4=O)C3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C48H53N13O11/c1-6-31-42(72-27(4)51-31)46(68)55-48-53-33-21-29(44(50)66)23-36(71-18-10-17-70-30-24-57(25-30)37(62)13-16-58-38(63)11-12-39(58)64)41(33)60(48)15-9-8-14-59-40-32(20-28(43(49)65)22-35(40)69-5)52-47(59)54-45(67)34-19-26(3)56-61(34)7-2/h8-9,11-12,19-23,30H,6-7,10,13-18,24-25H2,1-5H3,(H2,49,65)(H2,50,66)(H,52,54,67)(H,53,55,68)/b9-8+
• InChIKey: FSUPWGNEZFLWET-CMDGGOBGSA-N
• XLogP: 3.05
• TPSA: 309.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.03
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 169223675) 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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC3CN(C(=O)CCN4C(=O)C=CC4=O)C3)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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is FSUPWGNEZFLWET-CMDGGOBGSA-N. The full InChI is InChI=1S/C48H53N13O11/c1-6-31-42(72-27(4)51-31)46(68)55-48-53-33-21-29(44(50)66)23-36(71-18-10-17-70-30-24-57(25-30)37(62)13-16-58-38(63)11-12-39(58)64)41(33)60(48)15-9-8-14-59-40-32(20-28(43(49)65)22-35(40)69-5)52-47(59)54-45(67)34-19-26(3)56-61(34)7-2/h8-9,11-12,19-23,30H,6-7,10,13-18,24-25H2,1-5H3,(H2,49,65)(H2,50,66)(H,52,54,67)(H,53,55,68)/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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 988.03 g/mol, XLogP of 3.05, 22 rotatable bonds, 4 hydrogen bond donors, and 18 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-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]oxypropoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 169223675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).