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

C28H34F3N5O6 — CID 22904936

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

3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904936) has the molecular formula C28H34F3N5O6 and a molecular weight of 593.60 g/mol. Its IUPAC name is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22904936
• Molecular Formula: C28H34F3N5O6
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.25
• IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(CC(=O)O)N1C(=O)c2cc(CCCCCN=C(N)N)ccc2N(C)C(=O)C1c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33N5O4.C2HF3O2/c1-17(15-22(32)33)31-23(19-10-6-3-7-11-19)25(35)30(2)21-13-12-18(16-20(21)24(31)34)9-5-4-8-14-29-26(27)28;3-2(4,5)1(6)7/h3,6-7,10-13,16-17,23H,4-5,8-9,14-15H2,1-2H3,(H,32,33)(H4,27,28,29);(H,6,7)
• InChIKey: CFYDIJGRGGNGKH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	3.33
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]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 22904936) is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid is CC(CC(=O)O)N1C(=O)c2cc(CCCCCN=C(N)N)ccc2N(C)C(=O)C1c1ccccc1.O=C(O)C(F)(F)F.

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

The InChIKey is CFYDIJGRGGNGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4.C2HF3O2/c1-17(15-22(32)33)31-23(19-10-6-3-7-11-19)25(35)30(2)21-13-12-18(16-20(21)24(31)34)9-5-4-8-14-29-26(27)28;3-2(4,5)1(6)7/h3,6-7,10-13,16-17,23H,4-5,8-9,14-15H2,1-2H3,(H,32,33)(H4,27,28,29);(H,6,7).

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

3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 593.60 g/mol, XLogP of 3.33, 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]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).