3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C26H29F3N4O7 — CID 70066955

About 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70066955) has the molecular formula C26H29F3N4O7 and a molecular weight of 566.53 g/mol. Its IUPAC name is 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70066955
• Molecular Formula: C26H29F3N4O7
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.20
• IUPAC Name: 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(COc2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3CC(C)C)c1
• InChI: InChI=1S/C24H28N4O5.C2HF3O2/c1-15(2)12-28-20-7-6-18(33-14-16-4-3-5-17(10-16)23(25)26)11-19(20)24(32)27(13-21(28)29)9-8-22(30)31;3-2(4,5)1(6)7/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H3,25,26)(H,30,31);(H,6,7)
• InChIKey: NKWCYJOVWXVAED-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 174.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
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 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 70066955) is 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(COc2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3CC(C)C)c1.

What is the InChIKey of 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NKWCYJOVWXVAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5.C2HF3O2/c1-15(2)12-28-20-7-6-18(33-14-16-4-3-5-17(10-16)23(25)26)11-19(20)24(32)27(13-21(28)29)9-8-22(30)31;3-2(4,5)1(6)7/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H3,25,26)(H,30,31);(H,6,7).

What are the key properties of 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 566.53 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70066955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).