4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid

C28H31N7O6 — CID 155146531

About 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid

4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid (PubChem CID 155146531) has the molecular formula C28H31N7O6 and a molecular weight of 561.60 g/mol. Its IUPAC name is 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid.

Molecular Properties

• Compound Name: 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid
• PubChem CID: 155146531
• Molecular Formula: C28H31N7O6
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.23
• IUPAC Name: 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c2n1CC=CCNC(=O)O
• InChI: InChI=1S/C28H31N7O6/c1-4-35-22(13-17(2)33-35)26(37)32-27-31-21-14-19(25(29)36)15-23(41-16-18-7-9-20(40-3)10-8-18)24(21)34(27)12-6-5-11-30-28(38)39/h5-10,13-15,30H,4,11-12,16H2,1-3H3,(H2,29,36)(H,38,39)(H,31,32,37)
• InChIKey: ZVTOCQYHKZTYMV-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 175.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid?

The IUPAC name of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid (CID 155146531) is 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid.

What is the SMILES notation for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid?

The canonical SMILES for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCc3ccc(OC)cc3)c2n1CC=CCNC(=O)O.

What is the InChIKey of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid?

The InChIKey is ZVTOCQYHKZTYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O6/c1-4-35-22(13-17(2)33-35)26(37)32-27-31-21-14-19(25(29)36)15-23(41-16-18-7-9-20(40-3)10-8-18)24(21)34(27)12-6-5-11-30-28(38)39/h5-10,13-15,30H,4,11-12,16H2,1-3H3,(H2,29,36)(H,38,39)(H,31,32,37).

What are the key properties of 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid?

4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid has a molecular weight of 561.60 g/mol, XLogP of 3.32, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid is sourced from PubChem (CID 155146531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).