methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate

C49H61N13O8 — CID 167158822

About methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate

methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate (PubChem CID 167158822) has the molecular formula C49H61N13O8 and a molecular weight of 960.11 g/mol. Its IUPAC name is methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate
• PubChem CID: 167158822
• Molecular Formula: C49H61N13O8
• Molecular Weight: 960.11 g/mol
• Exact Mass: 959.48
• IUPAC Name: methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(CN)cc(OCCCNC(=O)CCCC(=O)OC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC)c21
• InChI: InChI=1S/C49H61N13O8/c1-7-61-37(22-30(3)57-61)46-53-29-35-34-26-33(45(51)65)27-40(70-21-13-19-67-5)43(34)59(47(35)55-46)17-9-10-18-60-44-36(54-49(60)56-48(66)38-23-31(4)58-62(38)8-2)24-32(28-50)25-39(44)69-20-12-16-52-41(63)14-11-15-42(64)68-6/h9-10,22-27,29H,7-8,11-21,28,50H2,1-6H3,(H2,51,65)(H,52,63)(H,54,56,66)/b10-9+
• InChIKey: LCRSBAQLLVLEMW-MDZDMXLPSA-N
• XLogP: 5.36
• TPSA: 265.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.11
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
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 methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate?

The IUPAC name of methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate (CID 167158822) is methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate?

The canonical SMILES for methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate is CCn1nc(C)cc1C(=O)Nc1nc2cc(CN)cc(OCCCNC(=O)CCCC(=O)OC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC)c21.

What is the InChIKey of methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate?

The InChIKey is LCRSBAQLLVLEMW-MDZDMXLPSA-N. The full InChI is InChI=1S/C49H61N13O8/c1-7-61-37(22-30(3)57-61)46-53-29-35-34-26-33(45(51)65)27-40(70-21-13-19-67-5)43(34)59(47(35)55-46)17-9-10-18-60-44-36(54-49(60)56-48(66)38-23-31(4)58-62(38)8-2)24-32(28-50)25-39(44)69-20-12-16-52-41(63)14-11-15-42(64)68-6/h9-10,22-27,29H,7-8,11-21,28,50H2,1-6H3,(H2,51,65)(H,52,63)(H,54,56,66)/b10-9+.

What are the key properties of methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate?

methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate has a molecular weight of 960.11 g/mol, XLogP of 5.36, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[6-(aminomethyl)-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-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropylamino]-5-oxopentanoate is sourced from PubChem (CID 167158822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).