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

C48H57N11O10 — CID 161362496

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

3-[2-[2-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoic acid (PubChem CID 161362496) has the molecular formula C48H57N11O10 and a molecular weight of 948.05 g/mol. Its IUPAC name is 3-[2-[2-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoic acid
• PubChem CID: 161362496
• Molecular Formula: C48H57N11O10
• Molecular Weight: 948.05 g/mol
• Exact Mass: 947.43
• IUPAC Name: 3-[2-[2-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCOCCOCCC(=O)O)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC)c21
• InChI: InChI=1S/C48H57N11O10/c1-6-58-36(21-29(3)54-58)38(60)27-41-52-35-24-32(46(50)64)26-40(69-20-19-67-18-17-66-16-11-42(61)62)44(35)56(41)12-8-9-13-57-43-33(23-31(45(49)63)25-39(43)68-15-10-14-65-5)34-28-51-47(53-48(34)57)37-22-30(4)55-59(37)7-2/h8-9,21-26,28H,6-7,10-20,27H2,1-5H3,(H2,49,63)(H2,50,64)(H,61,62)/b9-8+
• InChIKey: VPJFTFTXORTJLD-CMDGGOBGSA-N
• XLogP: 4.83
• TPSA: 270.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.05
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoic acid (CID 161362496) is 3-[2-[2-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoic acid.

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

The canonical SMILES for 3-[2-[2-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoic acid is CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)cc(OCCOCCOCCC(=O)O)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC)c21.

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

The InChIKey is VPJFTFTXORTJLD-CMDGGOBGSA-N. The full InChI is InChI=1S/C48H57N11O10/c1-6-58-36(21-29(3)54-58)38(60)27-41-52-35-24-32(46(50)64)26-40(69-20-19-67-18-17-66-16-11-42(61)62)44(35)56(41)12-8-9-13-57-43-33(23-31(45(49)63)25-39(43)68-15-10-14-65-5)34-28-51-47(53-48(34)57)37-22-30(4)55-59(37)7-2/h8-9,21-26,28H,6-7,10-20,27H2,1-5H3,(H2,49,63)(H2,50,64)(H,61,62)/b9-8+.

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

3-[2-[2-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoic acid has a molecular weight of 948.05 g/mol, XLogP of 4.83, 27 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-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 161362496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).