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

C26H30F3N5O6 — CID 22904930

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

3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904930) has the molecular formula C26H30F3N5O6 and a molecular weight of 565.55 g/mol. Its IUPAC name is 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22904930
• Molecular Formula: C26H30F3N5O6
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.21
• IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29N5O4.C2HF3O2/c25-24(26)27-13-6-2-3-7-17-10-11-20-19(15-17)23(33)28(14-12-22(31)32)16-21(30)29(20)18-8-4-1-5-9-18;3-2(4,5)1(6)7/h1,4-5,8-11,15H,2-3,6-7,12-14,16H2,(H,31,32)(H4,25,26,27);(H,6,7)
• InChIKey: CBWCACUBITZIGZ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	2.90
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-phenyl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22904930) is 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is CBWCACUBITZIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4.C2HF3O2/c25-24(26)27-13-6-2-3-7-17-10-11-20-19(15-17)23(33)28(14-12-22(31)32)16-21(30)29(20)18-8-4-1-5-9-18;3-2(4,5)1(6)7/h1,4-5,8-11,15H,2-3,6-7,12-14,16H2,(H,31,32)(H4,25,26,27);(H,6,7).

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

3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 565.55 g/mol, XLogP of 2.90, 10 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-phenyl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).