3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid

C47H55N11O10 — CID 167158839

About 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid

3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid (PubChem CID 167158839) has the molecular formula C47H55N11O10 and a molecular weight of 934.02 g/mol. Its IUPAC name is 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid
• PubChem CID: 167158839
• Molecular Formula: C47H55N11O10
• Molecular Weight: 934.02 g/mol
• Exact Mass: 933.41
• IUPAC Name: 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OCCCOC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCOCCOCCC(=O)O)c21
• InChI: InChI=1S/C47H55N11O10/c1-6-57-36(21-29(3)53-57)44-49-27-34-33-25-32(43(48)62)26-39(68-20-19-66-18-17-65-16-11-40(60)61)41(33)55(45(34)51-44)12-8-9-13-56-42-35(23-31(28-59)24-38(42)67-15-10-14-64-5)50-47(56)52-46(63)37-22-30(4)54-58(37)7-2/h8-9,21-28H,6-7,10-20H2,1-5H3,(H2,48,62)(H,60,61)(H,50,52,63)/b9-8+
• InChIKey: FSMSDKWOZVWKLL-CMDGGOBGSA-N
• XLogP: 5.37
• TPSA: 256.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.02
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid (CID 167158839) is 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OCCCOC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCOCCOCCC(=O)O)c21.

What is the InChIKey of 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid?

The InChIKey is FSMSDKWOZVWKLL-CMDGGOBGSA-N. The full InChI is InChI=1S/C47H55N11O10/c1-6-57-36(21-29(3)53-57)44-49-27-34-33-25-32(43(48)62)26-39(68-20-19-66-18-17-65-16-11-40(60)61)41(33)55(45(34)51-44)12-8-9-13-56-42-35(23-31(28-59)24-38(42)67-15-10-14-64-5)50-47(56)52-46(63)37-22-30(4)54-58(37)7-2/h8-9,21-28H,6-7,10-20H2,1-5H3,(H2,48,62)(H,60,61)(H,50,52,63)/b9-8+.

What are the key properties of 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid?

3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid has a molecular weight of 934.02 g/mol, XLogP of 5.37, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[6-carbamoyl-9-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxyethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 167158839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).