3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C28H31F6N3O6 — CID 22904921

About 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904921) has the molecular formula C28H31F6N3O6 and a molecular weight of 619.56 g/mol. Its IUPAC name is 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22904921
• Molecular Formula: C28H31F6N3O6
• Molecular Weight: 619.56 g/mol
• Exact Mass: 619.21
• IUPAC Name: 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30F3N3O4.C2HF3O2/c27-26(28,29)20-9-6-19(7-10-20)16-32-22-11-8-18(5-3-1-2-4-13-30)15-21(22)25(36)31(17-23(32)33)14-12-24(34)35;3-2(4,5)1(6)7/h6-11,15H,1-5,12-14,16-17,30H2,(H,34,35);(H,6,7)
• InChIKey: PYUQXYLTDPMUKP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.56
LogP ≤ 5	4.86
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-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22904921) is 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is PYUQXYLTDPMUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4.C2HF3O2/c27-26(28,29)20-9-6-19(7-10-20)16-32-22-11-8-18(5-3-1-2-4-13-30)15-21(22)25(36)31(17-23(32)33)14-12-24(34)35;3-2(4,5)1(6)7/h6-11,15H,1-5,12-14,16-17,30H2,(H,34,35);(H,6,7).

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

3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 619.56 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).