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

C45H51N13O8 — CID 153282848

About 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-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-methoxybenzimidazol-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 153282848) has the molecular formula C45H51N13O8 and a molecular weight of 901.99 g/mol. Its IUPAC name is 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-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-methoxybenzimidazol-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: 153282848
• Molecular Formula: C45H51N13O8
• Molecular Weight: 901.99 g/mol
• Exact Mass: 901.40
• IUPAC Name: 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-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(OC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCNC(=O)CCCC(=O)O)c21
• InChI: InChI=1S/C45H51N13O8/c1-6-57-32(18-25(3)53-57)42-49-24-30-29-20-27(40(46)62)23-35(66-17-11-14-48-36(59)12-10-13-37(60)61)38(29)55(43(30)51-42)15-8-9-16-56-39-31(21-28(41(47)63)22-34(39)65-5)50-45(56)52-44(64)33-19-26(4)54-58(33)7-2/h8-9,18-24H,6-7,10-17H2,1-5H3,(H2,46,62)(H2,47,63)(H,48,59)(H,60,61)(H,50,52,64)/b9-8+
• InChIKey: KQMWMABFISSWEI-CMDGGOBGSA-N
• XLogP: 4.51
• TPSA: 284.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.99
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-methoxybenzimidazol-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-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropylamino]-5-oxopentanoic acid (CID 153282848) is 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-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-methoxybenzimidazol-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-methoxybenzimidazol-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(OC)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-methoxybenzimidazol-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 KQMWMABFISSWEI-CMDGGOBGSA-N. The full InChI is InChI=1S/C45H51N13O8/c1-6-57-32(18-25(3)53-57)42-49-24-30-29-20-27(40(46)62)23-35(66-17-11-14-48-36(59)12-10-13-37(60)61)38(29)55(43(30)51-42)15-8-9-16-56-39-31(21-28(41(47)63)22-34(39)65-5)50-45(56)52-44(64)33-19-26(4)54-58(33)7-2/h8-9,18-24H,6-7,10-17H2,1-5H3,(H2,46,62)(H2,47,63)(H,48,59)(H,60,61)(H,50,52,64)/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-methoxybenzimidazol-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-methoxybenzimidazol-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 901.99 g/mol, XLogP of 4.51, 21 rotatable bonds, 5 hydrogen bond donors, and 16 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-methoxybenzimidazol-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 153282848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).