2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid

C27H27N7O5 — CID 144920666

About 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid

2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid (PubChem CID 144920666) has the molecular formula C27H27N7O5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid
• PubChem CID: 144920666
• Molecular Formula: C27H27N7O5
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.21
• IUPAC Name: 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid
• SMILES: CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N\C(=O)OCC(=O)O)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C27H27N7O5/c1-3-34(22-6-4-5-13-29-22)26(37)18-9-12-21-20(14-18)31-23(33(21)2)15-30-19-10-7-17(8-11-19)25(28)32-27(38)39-16-24(35)36/h4-14,30H,3,15-16H2,1-2H3,(H,35,36)(H2,28,32,38)
• InChIKey: FKJIMXOYJFXFFM-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 165.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid?

The IUPAC name of 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid (CID 144920666) is 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid.

What is the SMILES notation for 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid?

The canonical SMILES for 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid is CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N\C(=O)OCC(=O)O)cc1)n2C)c1ccccn1.

What is the InChIKey of 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid?

The InChIKey is FKJIMXOYJFXFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O5/c1-3-34(22-6-4-5-13-29-22)26(37)18-9-12-21-20(14-18)31-23(33(21)2)15-30-19-10-7-17(8-11-19)25(28)32-27(38)39-16-24(35)36/h4-14,30H,3,15-16H2,1-2H3,(H,35,36)(H2,28,32,38).

What are the key properties of 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid?

2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid has a molecular weight of 529.56 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[amino-[4-[[5-[ethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamoyl]oxyacetic acid is sourced from PubChem (CID 144920666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).