4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid

C37H40N12O7S — CID 155786940

About 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid

4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid (PubChem CID 155786940) has the molecular formula C37H40N12O7S and a molecular weight of 796.87 g/mol. Its IUPAC name is 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-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-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
• PubChem CID: 155786940
• Molecular Formula: C37H40N12O7S
• Molecular Weight: 796.87 g/mol
• Exact Mass: 796.29
• IUPAC Name: 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
• SMILES: CCn1nc(C)cc1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCC(=O)O)c21
• InChI: InChI=1S/C37H40N12O7S/c1-5-48-25(14-20(3)44-48)34(54)42-36-41-24-16-22(31(38)52)17-27(56-13-9-10-29(50)51)30(24)46(36)11-7-8-12-47-33-28(18-23(19-40-33)32(39)53)57-37(47)43-35(55)26-15-21(4)45-49(26)6-2/h7-8,14-19H,5-6,9-13H2,1-4H3,(H2,38,52)(H2,39,53)(H,50,51)(H,41,42,54)/b8-7+,43-37-
• InChIKey: JNSJESUXQISQAK-JRJVWPRPSA-N
• XLogP: 3.19
• TPSA: 262.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.87
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-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-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid (CID 155786940) is 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-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-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-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-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid is CCn1nc(C)cc1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1C/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-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

The InChIKey is JNSJESUXQISQAK-JRJVWPRPSA-N. The full InChI is InChI=1S/C37H40N12O7S/c1-5-48-25(14-20(3)44-48)34(54)42-36-41-24-16-22(31(38)52)17-27(56-13-9-10-29(50)51)30(24)46(36)11-7-8-12-47-33-28(18-23(19-40-33)32(39)53)57-37(47)43-35(55)26-15-21(4)45-49(26)6-2/h7-8,14-19H,5-6,9-13H2,1-4H3,(H2,38,52)(H2,39,53)(H,50,51)(H,41,42,54)/b8-7+,43-37-.

What are the key properties of 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid?

4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid has a molecular weight of 796.87 g/mol, XLogP of 3.19, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-[1,3]thiazolo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid is sourced from PubChem (CID 155786940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).