3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C38H38F3N5O6 — CID 22905009

About 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905009) has the molecular formula C38H38F3N5O6 and a molecular weight of 717.75 g/mol. Its IUPAC name is 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22905009
• Molecular Formula: C38H38F3N5O6
• Molecular Weight: 717.75 g/mol
• Exact Mass: 717.28
• IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCCCCc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccccc1)C(c1ccccc1)C(=O)N2c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H37N5O4.C2HF3O2/c37-36(38)39-22-12-4-5-13-25-20-21-30-29(23-25)34(44)41(31(24-32(42)43)26-14-6-1-7-15-26)33(27-16-8-2-9-17-27)35(45)40(30)28-18-10-3-11-19-28;3-2(4,5)1(6)7/h1-3,6-11,14-21,23,31,33H,4-5,12-13,22,24H2,(H,42,43)(H4,37,38,39);(H,6,7)
• InChIKey: PQZXTCLSBZHTHD-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.75
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22905009) is 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCCCCc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccccc1)C(c1ccccc1)C(=O)N2c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is PQZXTCLSBZHTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4.C2HF3O2/c37-36(38)39-22-12-4-5-13-25-20-21-30-29(23-25)34(44)41(31(24-32(42)43)26-14-6-1-7-15-26)33(27-16-8-2-9-17-27)35(45)40(30)28-18-10-3-11-19-28;3-2(4,5)1(6)7/h1-3,6-11,14-21,23,31,33H,4-5,12-13,22,24H2,(H,42,43)(H4,37,38,39);(H,6,7).

What are the key properties of 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?

3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 717.75 g/mol, XLogP of 6.38, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).