2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid

C28H26F2N4O5 — CID 70066192

About 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid

2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid (PubChem CID 70066192) has the molecular formula C28H26F2N4O5 and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
• PubChem CID: 70066192
• Molecular Formula: C28H26F2N4O5
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.19
• IUPAC Name: 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid
• SMILES: [H]/N=C(\N)c1ccc(COc2ccc3c(c2)C(=O)N(C(CC)C(=O)O)CC(=O)N3Cc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C28H26F2N4O5/c1-2-23(28(37)38)34-14-25(35)33(13-18-7-8-19(29)11-22(18)30)24-10-9-20(12-21(24)27(34)36)39-15-16-3-5-17(6-4-16)26(31)32/h3-12,23H,2,13-15H2,1H3,(H3,31,32)(H,37,38)
• InChIKey: GPZBAGCUQQZCHD-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 137.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?

The IUPAC name of 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid (CID 70066192) is 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid.

What is the SMILES notation for 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?

The canonical SMILES for 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid is [H]/N=C(\N)c1ccc(COc2ccc3c(c2)C(=O)N(C(CC)C(=O)O)CC(=O)N3Cc2ccc(F)cc2F)cc1.

What is the InChIKey of 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?

The InChIKey is GPZBAGCUQQZCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O5/c1-2-23(28(37)38)34-14-25(35)33(13-18-7-8-19(29)11-22(18)30)24-10-9-20(12-21(24)27(34)36)39-15-16-3-5-17(6-4-16)26(31)32/h3-12,23H,2,13-15H2,1H3,(H3,31,32)(H,37,38).

What are the key properties of 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid?

2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid has a molecular weight of 536.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(4-carbamimidoylphenyl)methoxy]-1-[(2,4-difluorophenyl)methyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoic acid is sourced from PubChem (CID 70066192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).