2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid

C54H67N13O13 — CID 175848090

About 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid

2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid (PubChem CID 175848090) has the molecular formula C54H67N13O13 and a molecular weight of 1106.21 g/mol. Its IUPAC name is 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid
• PubChem CID: 175848090
• Molecular Formula: C54H67N13O13
• Molecular Weight: 1106.21 g/mol
• Exact Mass: 1105.50
• IUPAC Name: 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC(=O)NC(C)C(=O)O)c2n1CC=CCn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCOCCOCCC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C54H67N13O13/c1-9-66-39(24-31(3)62-66)48-57-30-37-36-26-34(46(55)69)28-41(78-23-22-76-21-20-75-19-14-43(68)80-54(6,7)8)44(36)64(49(37)60-48)15-11-12-16-65-45-38(59-52(65)61-50(71)40-25-32(4)63-67(40)10-2)27-35(47(56)70)29-42(45)77-17-13-18-79-53(74)58-33(5)51(72)73/h11-12,24-30,33H,9-10,13-23H2,1-8H3,(H2,55,69)(H2,56,70)(H,58,74)(H,72,73)(H,59,61,71)
• InChIKey: IVSGVAKVYJRTOT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 338.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.21
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid?

The IUPAC name of 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid (CID 175848090) is 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid.

What is the SMILES notation for 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid?

The canonical SMILES for 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC(=O)NC(C)C(=O)O)c2n1CC=CCn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCOCCOCCC(=O)OC(C)(C)C)c21.

What is the InChIKey of 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid?

The InChIKey is IVSGVAKVYJRTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67N13O13/c1-9-66-39(24-31(3)62-66)48-57-30-37-36-26-34(46(55)69)28-41(78-23-22-76-21-20-75-19-14-43(68)80-54(6,7)8)44(36)64(49(37)60-48)15-11-12-16-65-45-38(59-52(65)61-50(71)40-25-32(4)63-67(40)10-2)27-35(47(56)70)29-42(45)77-17-13-18-79-53(74)58-33(5)51(72)73/h11-12,24-30,33H,9-10,13-23H2,1-8H3,(H2,55,69)(H2,56,70)(H,58,74)(H,72,73)(H,59,61,71).

What are the key properties of 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid?

2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid has a molecular weight of 1106.21 g/mol, XLogP of 5.47, 28 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-carbamoyl-3-[4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid is sourced from PubChem (CID 175848090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).