methyl 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-oxopentanoate

C46H53N13O8 — CID 153282839

About methyl 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-oxopentanoate

methyl 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-oxopentanoate (PubChem CID 153282839) has the molecular formula C46H53N13O8 and a molecular weight of 916.01 g/mol. Its IUPAC name is methyl 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-oxopentanoate.

Molecular Properties

• Compound Name: methyl 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-oxopentanoate
• PubChem CID: 153282839
• Molecular Formula: C46H53N13O8
• Molecular Weight: 916.01 g/mol
• Exact Mass: 915.41
• IUPAC Name: methyl 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-oxopentanoate
• 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)OC)c21
• InChI: InChI=1S/C46H53N13O8/c1-7-58-33(19-26(3)54-58)43-50-25-31-30-21-28(41(47)62)24-36(67-18-12-15-49-37(60)13-11-14-38(61)66-6)39(30)56(44(31)52-43)16-9-10-17-57-40-32(22-29(42(48)63)23-35(40)65-5)51-46(57)53-45(64)34-20-27(4)55-59(34)8-2/h9-10,19-25H,7-8,11-18H2,1-6H3,(H2,47,62)(H2,48,63)(H,49,60)(H,51,53,64)/b10-9+
• InChIKey: DVVQPIMITJTOKT-MDZDMXLPSA-N
• XLogP: 4.59
• TPSA: 273.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.01
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
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 methyl 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-oxopentanoate?

The IUPAC name of methyl 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-oxopentanoate (CID 153282839) is methyl 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-oxopentanoate.

What is the SMILES notation for methyl 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-oxopentanoate?

The canonical SMILES for methyl 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-oxopentanoate 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)OC)c21.

What is the InChIKey of methyl 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-oxopentanoate?

The InChIKey is DVVQPIMITJTOKT-MDZDMXLPSA-N. The full InChI is InChI=1S/C46H53N13O8/c1-7-58-33(19-26(3)54-58)43-50-25-31-30-21-28(41(47)62)24-36(67-18-12-15-49-37(60)13-11-14-38(61)66-6)39(30)56(44(31)52-43)16-9-10-17-57-40-32(22-29(42(48)63)23-35(40)65-5)51-46(57)53-45(64)34-20-27(4)55-59(34)8-2/h9-10,19-25H,7-8,11-18H2,1-6H3,(H2,47,62)(H2,48,63)(H,49,60)(H,51,53,64)/b10-9+.

What are the key properties of methyl 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-oxopentanoate?

methyl 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-oxopentanoate has a molecular weight of 916.01 g/mol, XLogP of 4.59, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-oxopentanoate is sourced from PubChem (CID 153282839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).