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

C47H55N13O10 — CID 153282879

About 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid

3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid (PubChem CID 153282879) has the molecular formula C47H55N13O10 and a molecular weight of 962.04 g/mol. Its IUPAC name is 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid
• PubChem CID: 153282879
• Molecular Formula: C47H55N13O10
• Molecular Weight: 962.04 g/mol
• Exact Mass: 961.42
• IUPAC Name: 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC(=O)NCCC(=O)O)c21
• InChI: InChI=1S/C47H55N13O10/c1-6-59-34(20-27(3)55-59)43-51-26-32-31-22-29(41(48)63)24-36(68-18-11-19-70-47(66)50-13-12-38(61)62)39(31)57(44(32)53-43)14-8-9-15-58-40-33(23-30(42(49)64)25-37(40)69-17-10-16-67-5)52-46(58)54-45(65)35-21-28(4)56-60(35)7-2/h8-9,20-26H,6-7,10-19H2,1-5H3,(H2,48,63)(H2,49,64)(H,50,66)(H,61,62)(H,52,54,65)/b9-8+
• InChIKey: UTVFZSPKWVTIHK-CMDGGOBGSA-N
• XLogP: 4.74
• TPSA: 302.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.04
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
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 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid?

The IUPAC name of 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid (CID 153282879) is 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC(=O)NCCC(=O)O)c21.

What is the InChIKey of 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid?

The InChIKey is UTVFZSPKWVTIHK-CMDGGOBGSA-N. The full InChI is InChI=1S/C47H55N13O10/c1-6-59-34(20-27(3)55-59)43-51-26-32-31-22-29(41(48)63)24-36(68-18-11-19-70-47(66)50-13-12-38(61)62)39(31)57(44(32)53-43)14-8-9-15-58-40-33(23-30(42(49)64)25-37(40)69-17-10-16-67-5)52-46(58)54-45(65)35-21-28(4)56-60(35)7-2/h8-9,20-26H,6-7,10-19H2,1-5H3,(H2,48,63)(H2,49,64)(H,50,66)(H,61,62)(H,52,54,65)/b9-8+.

What are the key properties of 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid?

3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid has a molecular weight of 962.04 g/mol, XLogP of 4.74, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxycarbonylamino]propanoic acid is sourced from PubChem (CID 153282879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).