6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid

C34H32F3N3O7S2 — CID 19255718

About 6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid

6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid (PubChem CID 19255718) has the molecular formula C34H32F3N3O7S2 and a molecular weight of 715.77 g/mol. Its IUPAC name is 6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid
• PubChem CID: 19255718
• Molecular Formula: C34H32F3N3O7S2
• Molecular Weight: 715.77 g/mol
• Exact Mass: 715.16
• IUPAC Name: 6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C34H32F3N3O7S2/c35-34(36,37)17-7-5-8-18(13-17)38-22(41)15-47-19-9-4-6-16(12-19)24-25-20-14-21(28(25)48-30-29(24)49-33(46)39-30)27-26(20)31(44)40(32(27)45)11-3-1-2-10-23(42)43/h4-9,12-13,20-21,24-28H,1-3,10-11,14-15H2,(H,38,41)(H,39,46)(H,42,43)
• InChIKey: XSXFMIWMXIXWHO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.77
LogP ≤ 5	5.59
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid?

The IUPAC name of 6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid (CID 19255718) is 6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid.

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

The canonical SMILES for 6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid is O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c2)c2sc(=O)[nH]c2SC31.

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

The InChIKey is XSXFMIWMXIXWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O7S2/c35-34(36,37)17-7-5-8-18(13-17)38-22(41)15-47-19-9-4-6-16(12-19)24-25-20-14-21(28(25)48-30-29(24)49-33(46)39-30)27-26(20)31(44)40(32(27)45)11-3-1-2-10-23(42)43/h4-9,12-13,20-21,24-28H,1-3,10-11,14-15H2,(H,38,41)(H,39,46)(H,42,43).

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

6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid has a molecular weight of 715.77 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid is sourced from PubChem (CID 19255718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).