3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C34H38F3N5O6 — CID 22905157

About 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905157) has the molecular formula C34H38F3N5O6 and a molecular weight of 669.70 g/mol. Its IUPAC name is 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22905157
• Molecular Formula: C34H38F3N5O6
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.28
• IUPAC Name: 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H37N5O4.C2HF3O2/c33-32(34)35-19-10-2-1-5-11-23-16-17-27-26(21-23)31(41)36(20-18-29(39)40)22-28(38)37(27)30(24-12-6-3-7-13-24)25-14-8-4-9-15-25;3-2(4,5)1(6)7/h3-4,6-9,12-17,21,30H,1-2,5,10-11,18-20,22H2,(H,39,40)(H4,33,34,35);(H,6,7)
• InChIKey: ANNSMORVWZRBPM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	4.75
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-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22905157) is 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ANNSMORVWZRBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4.C2HF3O2/c33-32(34)35-19-10-2-1-5-11-23-16-17-27-26(21-23)31(41)36(20-18-29(39)40)22-28(38)37(27)30(24-12-6-3-7-13-24)25-14-8-4-9-15-25;3-2(4,5)1(6)7/h3-4,6-9,12-17,21,30H,1-2,5,10-11,18-20,22H2,(H,39,40)(H4,33,34,35);(H,6,7).

What are the key properties of 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 669.70 g/mol, XLogP of 4.75, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-benzhydryl-7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).