tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate

C52H65N11O10 — CID 147105264

About tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate

tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate (PubChem CID 147105264) has the molecular formula C52H65N11O10 and a molecular weight of 1004.16 g/mol. Its IUPAC name is tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate
• PubChem CID: 147105264
• Molecular Formula: C52H65N11O10
• Molecular Weight: 1004.16 g/mol
• Exact Mass: 1003.49
• IUPAC Name: tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate
• SMILES: CCn1cc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCOCCOCCC(=O)OC(C)(C)C)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC)c21
• InChI: InChI=1S/C52H65N11O10/c1-9-60-31-32(3)24-40(60)50(67)58-51-56-38-27-35(47(54)66)29-42(72-23-22-70-21-20-69-19-14-43(64)73-52(5,6)7)45(38)62(51)16-12-11-15-61-44-36(26-34(46(53)65)28-41(44)71-18-13-17-68-8)37-30-55-48(57-49(37)61)39-25-33(4)59-63(39)10-2/h11-12,24-31H,9-10,13-23H2,1-8H3,(H2,53,65)(H2,54,66)(H,56,58,67)/b12-11+
• InChIKey: BLKYOMMYVHSKIR-VAWYXSNFSA-N
• XLogP: 6.52
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.16
LogP ≤ 5	6.52
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 tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate (CID 147105264) is tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate is CCn1cc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCOCCOCCC(=O)OC(C)(C)C)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC)c21.

What is the InChIKey of tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate?

The InChIKey is BLKYOMMYVHSKIR-VAWYXSNFSA-N. The full InChI is InChI=1S/C52H65N11O10/c1-9-60-31-32(3)24-40(60)50(67)58-51-56-38-27-35(47(54)66)29-42(72-23-22-70-21-20-69-19-14-43(64)73-52(5,6)7)45(38)62(51)16-12-11-15-61-44-36(26-34(46(53)65)28-41(44)71-18-13-17-68-8)37-30-55-48(57-49(37)61)39-25-33(4)59-63(39)10-2/h11-12,24-31H,9-10,13-23H2,1-8H3,(H2,53,65)(H2,54,66)(H,56,58,67)/b12-11+.

What are the key properties of tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate?

tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate has a molecular weight of 1004.16 g/mol, XLogP of 6.52, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]benzimidazol-4-yl]oxyethoxy]ethoxy]propanoate is sourced from PubChem (CID 147105264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).