[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid

C30H31F3N4O8 — CID 174236766

About [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid

[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 174236766) has the molecular formula C30H31F3N4O8 and a molecular weight of 632.59 g/mol. Its IUPAC name is [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 174236766
• Molecular Formula: C30H31F3N4O8
• Molecular Weight: 632.59 g/mol
• Exact Mass: 632.21
• IUPAC Name: [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)C(N)C(C)C)ccc32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30N4O6.C2HF3O2/c1-15(2)23(29)25(34)37-19-10-11-20-22(14-19)38-28(4,5)21-12-13-30-26(35)31(27(36)32(30)24(20)21)18-8-6-17(7-9-18)16(3)33;3-2(4,5)1(6)7/h6-12,14-15,23-24H,13,29H2,1-5H3;(H,6,7)
• InChIKey: UQDHRKLXAMTLGH-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 164.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.59
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 174236766) is [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OC(=O)C(N)C(C)C)ccc32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The InChIKey is UQDHRKLXAMTLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6.C2HF3O2/c1-15(2)23(29)25(34)37-19-10-11-20-22(14-19)38-28(4,5)21-12-13-30-26(35)31(27(36)32(30)24(20)21)18-8-6-17(7-9-18)16(3)33;3-2(4,5)1(6)7/h6-12,14-15,23-24H,13,29H2,1-5H3;(H,6,7).

What are the key properties of [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 632.59 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174236766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).