4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid

C46H53N15O8 — CID 171561291

About 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid

4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid (PubChem CID 171561291) has the molecular formula C46H53N15O8 and a molecular weight of 944.03 g/mol. Its IUPAC name is 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
• PubChem CID: 171561291
• Molecular Formula: C46H53N15O8
• Molecular Weight: 944.03 g/mol
• Exact Mass: 943.42
• IUPAC Name: 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(NC)cn3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCC(=O)O)c21
• InChI: InChI=1S/C46H53N15O8/c1-6-60-34(19-27(3)55-60)43(66)53-45-51-32-21-29(41(47)64)23-36(68-17-11-10-14-57-26-31(49-5)25-50-57)39(32)58(45)15-8-9-16-59-40-33(22-30(42(48)65)24-37(40)69-18-12-13-38(62)63)52-46(59)54-44(67)35-20-28(4)56-61(35)7-2/h8-11,19-26,49H,6-7,12-18H2,1-5H3,(H2,47,64)(H2,48,65)(H,62,63)(H,51,53,66)(H,52,54,67)/b9-8+,11-10+
• InChIKey: RXNZHNMLQMEJRI-BNFZFUHLSA-N
• XLogP: 4.51
• TPSA: 301.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.03
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
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 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The IUPAC name of 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid (CID 171561291) is 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid.

What is the SMILES notation for 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The canonical SMILES for 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/Cn3cc(NC)cn3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCC(=O)O)c21.

What is the InChIKey of 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The InChIKey is RXNZHNMLQMEJRI-BNFZFUHLSA-N. The full InChI is InChI=1S/C46H53N15O8/c1-6-60-34(19-27(3)55-60)43(66)53-45-51-32-21-29(41(47)64)23-36(68-17-11-10-14-57-26-31(49-5)25-50-57)39(32)58(45)15-8-9-16-59-40-33(22-30(42(48)65)24-37(40)69-18-12-13-38(62)63)52-46(59)54-44(67)35-20-28(4)56-61(35)7-2/h8-11,19-26,49H,6-7,12-18H2,1-5H3,(H2,47,64)(H2,48,65)(H,62,63)(H,51,53,66)(H,52,54,67)/b9-8+,11-10+.

What are the key properties of 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid has a molecular weight of 944.03 g/mol, XLogP of 4.51, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-[4-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid is sourced from PubChem (CID 171561291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).