3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

C33H30F3N3O7S2 — CID 19255898

About 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid (PubChem CID 19255898) has the molecular formula C33H30F3N3O7S2 and a molecular weight of 701.75 g/mol. Its IUPAC name is 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
• PubChem CID: 19255898
• Molecular Formula: C33H30F3N3O7S2
• Molecular Weight: 701.75 g/mol
• Exact Mass: 701.15
• IUPAC Name: 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
• SMILES: CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C33H30F3N3O7S2/c1-13(2)25(31(43)44)39-29(41)23-17-11-18(24(23)30(39)42)26-22(17)21(27-28(47-26)38-32(45)48-27)16-8-3-4-9-19(16)46-12-20(40)37-15-7-5-6-14(10-15)33(34,35)36/h3-10,13,17-18,21-26H,11-12H2,1-2H3,(H,37,40)(H,38,45)(H,43,44)
• InChIKey: BQBSLSYVWBVQLG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.75
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?

The IUPAC name of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid (CID 19255898) is 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid.

What is the SMILES notation for 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?

The canonical SMILES for 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?

The InChIKey is BQBSLSYVWBVQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O7S2/c1-13(2)25(31(43)44)39-29(41)23-17-11-18(24(23)30(39)42)26-22(17)21(27-28(47-26)38-32(45)48-27)16-8-3-4-9-19(16)46-12-20(40)37-15-7-5-6-14(10-15)33(34,35)36/h3-10,13,17-18,21-26H,11-12H2,1-2H3,(H,37,40)(H,38,45)(H,43,44).

What are the key properties of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?

3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid has a molecular weight of 701.75 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is sourced from PubChem (CID 19255898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).