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

C33H36F3N3O6 — CID 22905067

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

3-[7-(5-aminopentyl)-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905067) has the molecular formula C33H36F3N3O6 and a molecular weight of 627.66 g/mol. Its IUPAC name is 3-[7-(5-aminopentyl)-1-benzyl-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-aminopentyl)-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22905067
• Molecular Formula: C33H36F3N3O6
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.26
• IUPAC Name: 3-[7-(5-aminopentyl)-1-benzyl-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)ccc2N(Cc2ccccc2)C(=O)C1c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H35N3O4.C2HF3O2/c1-22(19-28(35)36)34-29(25-14-8-3-9-15-25)31(38)33(21-24-12-5-2-6-13-24)27-17-16-23(11-7-4-10-18-32)20-26(27)30(34)37;3-2(4,5)1(6)7/h2-3,5-6,8-9,12-17,20,22,29H,4,7,10-11,18-19,21,32H2,1H3,(H,35,36);(H,6,7)
• InChIKey: NYRLSEMBPFIDPW-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-aminopentyl)-1-benzyl-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-aminopentyl)-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 22905067) is 3-[7-(5-aminopentyl)-1-benzyl-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-aminopentyl)-1-benzyl-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-aminopentyl)-1-benzyl-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)ccc2N(Cc2ccccc2)C(=O)C1c1ccccc1.O=C(O)C(F)(F)F.

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

The InChIKey is NYRLSEMBPFIDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4.C2HF3O2/c1-22(19-28(35)36)34-29(25-14-8-3-9-15-25)31(38)33(21-24-12-5-2-6-13-24)27-17-16-23(11-7-4-10-18-32)20-26(27)30(34)37;3-2(4,5)1(6)7/h2-3,5-6,8-9,12-17,20,22,29H,4,7,10-11,18-19,21,32H2,1H3,(H,35,36);(H,6,7).

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

3-[7-(5-aminopentyl)-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 627.66 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(5-aminopentyl)-1-benzyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).