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

C48H57N13O9 — CID 147458835

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

5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid (PubChem CID 147458835) has the molecular formula C48H57N13O9 and a molecular weight of 960.07 g/mol. Its IUPAC name is 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid
• PubChem CID: 147458835
• Molecular Formula: C48H57N13O9
• Molecular Weight: 960.07 g/mol
• Exact Mass: 959.44
• IUPAC Name: 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCNC(=O)CCCC(=O)O)c21
• InChI: InChI=1S/C48H57N13O9/c1-6-60-35(21-28(3)56-60)45-52-27-33-32-23-30(43(49)65)25-37(69-19-11-15-51-39(62)13-10-14-40(63)64)41(32)58(46(33)54-45)16-8-9-17-59-42-34(24-31(44(50)66)26-38(42)70-20-12-18-68-5)53-48(59)55-47(67)36-22-29(4)57-61(36)7-2/h8-9,21-27H,6-7,10-20H2,1-5H3,(H2,49,65)(H2,50,66)(H,51,62)(H,63,64)(H,53,55,67)/b9-8+
• InChIKey: DZNMMFDOJGDABQ-CMDGGOBGSA-N
• XLogP: 4.91
• TPSA: 293.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.07
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
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 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid (CID 147458835) is 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid.

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

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

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

The InChIKey is DZNMMFDOJGDABQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C48H57N13O9/c1-6-60-35(21-28(3)56-60)45-52-27-33-32-23-30(43(49)65)25-37(69-19-11-15-51-39(62)13-10-14-40(63)64)41(32)58(46(33)54-45)16-8-9-17-59-42-34(24-31(44(50)66)26-38(42)70-20-12-18-68-5)53-48(59)55-47(67)36-22-29(4)57-61(36)7-2/h8-9,21-27H,6-7,10-20H2,1-5H3,(H2,49,65)(H2,50,66)(H,51,62)(H,63,64)(H,53,55,67)/b9-8+.

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

5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid has a molecular weight of 960.07 g/mol, XLogP of 4.91, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid is sourced from PubChem (CID 147458835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).