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

C23H32F3N3O6 — CID 22904895

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

3-[7-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904895) has the molecular formula C23H32F3N3O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is 3-[7-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22904895
• Molecular Formula: C23H32F3N3O6
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.22
• IUPAC Name: 3-[7-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(CC(=O)O)N1CC(=O)N(C(C)C)c2ccc(CCCCCN)cc2C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H31N3O4.C2HF3O2/c1-14(2)24-18-9-8-16(7-5-4-6-10-22)12-17(18)21(28)23(13-19(24)25)15(3)11-20(26)27;3-2(4,5)1(6)7/h8-9,12,14-15H,4-7,10-11,13,22H2,1-3H3,(H,26,27);(H,6,7)
• InChIKey: LKGAMKPZKFQDFI-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	3.05
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)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 22904895) is 3-[7-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[7-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid is CC(CC(=O)O)N1CC(=O)N(C(C)C)c2ccc(CCCCCN)cc2C1=O.O=C(O)C(F)(F)F.

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

The InChIKey is LKGAMKPZKFQDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4.C2HF3O2/c1-14(2)24-18-9-8-16(7-5-4-6-10-22)12-17(18)21(28)23(13-19(24)25)15(3)11-20(26)27;3-2(4,5)1(6)7/h8-9,12,14-15H,4-7,10-11,13,22H2,1-3H3,(H,26,27);(H,6,7).

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

3-[7-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 503.52 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).