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

C25H23F3N4O6 — CID 22904882

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

3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904882) has the molecular formula C25H23F3N4O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22904882
• Molecular Formula: C25H23F3N4O6
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.16
• IUPAC Name: 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-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)c1ccc(C#Cc2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3CC)cc1
• InChI: InChI=1S/C23H22N4O4.C2HF3O2/c1-2-27-19-10-7-16(4-3-15-5-8-17(9-6-15)22(24)25)13-18(19)23(31)26(14-20(27)28)12-11-21(29)30;3-2(4,5)1(6)7/h5-10,13H,2,11-12,14H2,1H3,(H3,24,25)(H,29,30);(H,6,7)
• InChIKey: LKBOVFVERLKVGE-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 165.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22904882) is 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-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)c1ccc(C#Cc2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3CC)cc1.

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

The InChIKey is LKBOVFVERLKVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4.C2HF3O2/c1-2-27-19-10-7-16(4-3-15-5-8-17(9-6-15)22(24)25)13-18(19)23(31)26(14-20(27)28)12-11-21(29)30;3-2(4,5)1(6)7/h5-10,13H,2,11-12,14H2,1H3,(H3,24,25)(H,29,30);(H,6,7).

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

3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).