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

C25H27F3N4O7 — CID 22905110

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

3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905110) has the molecular formula C25H27F3N4O7 and a molecular weight of 552.51 g/mol. Its IUPAC name is 3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22905110
• Molecular Formula: C25H27F3N4O7
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.18
• IUPAC Name: 3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-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)N3C(C)C)c1
• InChI: InChI=1S/C23H26N4O5.C2HF3O2/c1-14(2)27-19-7-6-17(32-13-15-4-3-5-16(10-15)22(24)25)11-18(19)23(31)26(12-20(27)28)9-8-21(29)30;3-2(4,5)1(6)7/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H3,24,25)(H,29,30);(H,6,7)
• InChIKey: OWJCKUUAFOBSIJ-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 174.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	2.85
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]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22905110) is 3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-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)N3C(C)C)c1.

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

The InChIKey is OWJCKUUAFOBSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5.C2HF3O2/c1-14(2)27-19-7-6-17(32-13-15-4-3-5-16(10-15)22(24)25)11-18(19)23(31)26(12-20(27)28)9-8-21(29)30;3-2(4,5)1(6)7/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H3,24,25)(H,29,30);(H,6,7).

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

3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 552.51 g/mol, XLogP of 2.85, 8 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]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).