4-[(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]butanoic acid

C32H28F3N3O7S2 — CID 19255652

About 4-[(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]butanoic acid

4-[(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]butanoic acid (PubChem CID 19255652) has the molecular formula C32H28F3N3O7S2 and a molecular weight of 687.72 g/mol. Its IUPAC name is 4-[(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]butanoic acid.

Molecular Properties

• Compound Name: 4-[(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]butanoic acid
• PubChem CID: 19255652
• Molecular Formula: C32H28F3N3O7S2
• Molecular Weight: 687.72 g/mol
• Exact Mass: 687.13
• IUPAC Name: 4-[(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]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2ccccc2C(F)(F)F)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C32H28F3N3O7S2/c33-32(34,35)17-7-2-3-8-18(17)36-20(39)13-45-19-9-4-1-6-14(19)22-23-15-12-16(26(23)46-28-27(22)47-31(44)37-28)25-24(15)29(42)38(30(25)43)11-5-10-21(40)41/h1-4,6-9,15-16,22-26H,5,10-13H2,(H,36,39)(H,37,44)(H,40,41)
• InChIKey: QTOLIHCXMVWFFB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.72
LogP ≤ 5	4.81
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 4-[(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]butanoic acid?

The IUPAC name of 4-[(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]butanoic acid (CID 19255652) is 4-[(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]butanoic acid.

What is the SMILES notation for 4-[(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]butanoic acid?

The canonical SMILES for 4-[(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]butanoic acid is O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2ccccc2C(F)(F)F)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 4-[(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]butanoic acid?

The InChIKey is QTOLIHCXMVWFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O7S2/c33-32(34,35)17-7-2-3-8-18(17)36-20(39)13-45-19-9-4-1-6-14(19)22-23-15-12-16(26(23)46-28-27(22)47-31(44)37-28)25-24(15)29(42)38(30(25)43)11-5-10-21(40)41/h1-4,6-9,15-16,22-26H,5,10-13H2,(H,36,39)(H,37,44)(H,40,41).

What are the key properties of 4-[(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]butanoic acid?

4-[(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]butanoic acid has a molecular weight of 687.72 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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]butanoic acid is sourced from PubChem (CID 19255652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).