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

C35H40F3N5O6 — CID 22905217

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

3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905217) has the molecular formula C35H40F3N5O6 and a molecular weight of 683.73 g/mol. Its IUPAC name is 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-1-propan-2-yl-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-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22905217
• Molecular Formula: C35H40F3N5O6
• Molecular Weight: 683.73 g/mol
• Exact Mass: 683.29
• IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)N1C(=O)C(c2ccccc2)N(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN=C(N)N)ccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H39N5O4.C2HF3O2/c1-22(2)37-27-18-17-23(12-6-5-11-19-36-33(34)35)20-26(27)31(41)38(30(32(37)42)25-15-9-4-10-16-25)28(21-29(39)40)24-13-7-3-8-14-24;3-2(4,5)1(6)7/h3-4,7-10,13-18,20,22,28,30H,5-6,11-12,19,21H2,1-2H3,(H,39,40)(H4,34,35,36);(H,6,7)
• InChIKey: FQYBDSQXTHYZAF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.73
LogP ≤ 5	5.46
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-3-phenyl-1-propan-2-yl-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-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22905217) is 3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-1-propan-2-yl-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-3-phenyl-1-propan-2-yl-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-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is CC(C)N1C(=O)C(c2ccccc2)N(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN=C(N)N)ccc21.O=C(O)C(F)(F)F.

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

The InChIKey is FQYBDSQXTHYZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4.C2HF3O2/c1-22(2)37-27-18-17-23(12-6-5-11-19-36-33(34)35)20-26(27)31(41)38(30(32(37)42)25-15-9-4-10-16-25)28(21-29(39)40)24-13-7-3-8-14-24;3-2(4,5)1(6)7/h3-4,7-10,13-18,20,22,28,30H,5-6,11-12,19,21H2,1-2H3,(H,39,40)(H4,34,35,36);(H,6,7).

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

3-[7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 683.73 g/mol, XLogP of 5.46, 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-3-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).