2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid

C30H32FN5O3 — CID 134580840

About 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid

2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid (PubChem CID 134580840) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
• PubChem CID: 134580840
• Molecular Formula: C30H32FN5O3
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.25
• IUPAC Name: 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
• SMILES: CC(C)n1c(C(CCC/N=C(/N)CF)NC(=O)c2ccc(-c3ccccc3)cc2C(=O)O)nc2ccccc21
• InChI: InChI=1S/C30H32FN5O3/c1-19(2)36-26-13-7-6-11-24(26)34-28(36)25(12-8-16-33-27(32)18-31)35-29(37)22-15-14-21(17-23(22)30(38)39)20-9-4-3-5-10-20/h3-7,9-11,13-15,17,19,25H,8,12,16,18H2,1-2H3,(H2,32,33)(H,35,37)(H,38,39)
• InChIKey: AMKZTKOSADQPAQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 122.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid?

The IUPAC name of 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid (CID 134580840) is 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid.

What is the SMILES notation for 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid?

The canonical SMILES for 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid is CC(C)n1c(C(CCC/N=C(/N)CF)NC(=O)c2ccc(-c3ccccc3)cc2C(=O)O)nc2ccccc21.

What is the InChIKey of 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid?

The InChIKey is AMKZTKOSADQPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-19(2)36-26-13-7-6-11-24(26)34-28(36)25(12-8-16-33-27(32)18-31)35-29(37)22-15-14-21(17-23(22)30(38)39)20-9-4-3-5-10-20/h3-7,9-11,13-15,17,19,25H,8,12,16,18H2,1-2H3,(H2,32,33)(H,35,37)(H,38,39).

What are the key properties of 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid?

2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid has a molecular weight of 529.62 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid is sourced from PubChem (CID 134580840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).