2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H31F2N3O3S — CID 20699147

About 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20699147) has the molecular formula C34H31F2N3O3S and a molecular weight of 599.70 g/mol. Its IUPAC name is 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 20699147
• Molecular Formula: C34H31F2N3O3S
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.21
• IUPAC Name: 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: [C-]#[N+]c1ccc(N(Cc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)Cc2cc(F)ccc2F)cc1
• InChI: InChI=1S/C34H31F2N3O3S/c1-22-6-4-5-7-28(22)30-18-23(8-14-29(30)33(40)38-32(34(41)42)16-17-43-3)20-39(27-12-10-26(37-2)11-13-27)21-24-19-25(35)9-15-31(24)36/h4-15,18-19,32H,16-17,20-21H2,1,3H3,(H,38,40)(H,41,42)
• InChIKey: QPJGEXBDXXUKSL-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 74.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20699147) is 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is [C-]#[N+]c1ccc(N(Cc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)Cc2cc(F)ccc2F)cc1.

What is the InChIKey of 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is QPJGEXBDXXUKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O3S/c1-22-6-4-5-7-28(22)30-18-23(8-14-29(30)33(40)38-32(34(41)42)16-17-43-3)20-39(27-12-10-26(37-2)11-13-27)21-24-19-25(35)9-15-31(24)36/h4-15,18-19,32H,16-17,20-21H2,1,3H3,(H,38,40)(H,41,42).

What are the key properties of 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 599.70 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[N-[(2,5-difluorophenyl)methyl]-4-isocyanoanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20699147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).