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

C32H28F3N3O8S2 — CID 19255250

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

2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid (PubChem CID 19255250) has the molecular formula C32H28F3N3O8S2 and a molecular weight of 703.72 g/mol. Its IUPAC name is 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
• PubChem CID: 19255250
• Molecular Formula: C32H28F3N3O8S2
• Molecular Weight: 703.72 g/mol
• Exact Mass: 703.13
• IUPAC Name: 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H28F3N3O8S2/c1-2-45-19-8-13(6-7-18(19)46-12-20(39)36-15-5-3-4-14(9-15)32(33,34)35)22-23-16-10-17(26(23)47-28-27(22)48-31(44)37-28)25-24(16)29(42)38(30(25)43)11-21(40)41/h3-9,16-17,22-26H,2,10-12H2,1H3,(H,36,39)(H,37,44)(H,40,41)
• InChIKey: WBVCGSDNSBQFCK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid (CID 19255250) is 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid.

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

The canonical SMILES for 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is WBVCGSDNSBQFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O8S2/c1-2-45-19-8-13(6-7-18(19)46-12-20(39)36-15-5-3-4-14(9-15)32(33,34)35)22-23-16-10-17(26(23)47-28-27(22)48-31(44)37-28)25-24(16)29(42)38(30(25)43)11-21(40)41/h3-9,16-17,22-26H,2,10-12H2,1H3,(H,36,39)(H,37,44)(H,40,41).

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

2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid has a molecular weight of 703.72 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid is sourced from PubChem (CID 19255250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).