2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid

C31H37N5O5 — CID 21302437

About 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid

2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid (PubChem CID 21302437) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
• PubChem CID: 21302437
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)CN(CCc2ccccc2)c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C31H37N5O5/c1-31(2,3)26(19-37)35-29(39)22-11-14-25(24(17-22)30(40)41)36(16-15-20-7-5-4-6-8-20)18-27(38)34-23-12-9-21(10-13-23)28(32)33/h4-14,17,26,37H,15-16,18-19H2,1-3H3,(H3,32,33)(H,34,38)(H,35,39)(H,40,41)
• InChIKey: ZLNANDDNIGEUPZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 168.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid?

The IUPAC name of 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid (CID 21302437) is 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid?

The canonical SMILES for 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)CN(CCc2ccccc2)c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)O)cc1.

What is the InChIKey of 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid?

The InChIKey is ZLNANDDNIGEUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-31(2,3)26(19-37)35-29(39)22-11-14-25(24(17-22)30(40)41)36(16-15-20-7-5-4-6-8-20)18-27(38)34-23-12-9-21(10-13-23)28(32)33/h4-14,17,26,37H,15-16,18-19H2,1-3H3,(H3,32,33)(H,34,38)(H,35,39)(H,40,41).

What are the key properties of 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid?

2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid has a molecular weight of 559.67 g/mol, XLogP of 3.49, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-carbamimidoylanilino)-2-oxoethyl]-(2-phenylethyl)amino]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 21302437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).