3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid

C31H26F3N3O7S2 — CID 19255526

About 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid

3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid (PubChem CID 19255526) has the molecular formula C31H26F3N3O7S2 and a molecular weight of 673.69 g/mol. Its IUPAC name is 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid
• PubChem CID: 19255526
• Molecular Formula: C31H26F3N3O7S2
• Molecular Weight: 673.69 g/mol
• Exact Mass: 673.12
• IUPAC Name: 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2ccccc2C(F)(F)F)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C31H26F3N3O7S2/c32-31(33,34)16-6-2-3-7-17(16)35-19(38)12-44-18-8-4-1-5-13(18)21-22-14-11-15(25(22)45-27-26(21)46-30(43)36-27)24-23(14)28(41)37(29(24)42)10-9-20(39)40/h1-8,14-15,21-25H,9-12H2,(H,35,38)(H,36,43)(H,39,40)
• InChIKey: CCOVVJAPAZPGLF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.69
LogP ≤ 5	4.42
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-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid?

The IUPAC name of 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid (CID 19255526) is 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid.

What is the SMILES notation for 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid?

The canonical SMILES for 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid is O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2ccccc2C(F)(F)F)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid?

The InChIKey is CCOVVJAPAZPGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O7S2/c32-31(33,34)16-6-2-3-7-17(16)35-19(38)12-44-18-8-4-1-5-13(18)21-22-14-11-15(25(22)45-27-26(21)46-30(43)36-27)24-23(14)28(41)37(29(24)42)10-9-20(39)40/h1-8,14-15,21-25H,9-12H2,(H,35,38)(H,36,43)(H,39,40).

What are the key properties of 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid?

3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid has a molecular weight of 673.69 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[2-(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]propanoic acid is sourced from PubChem (CID 19255526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).