2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C36H30F3N3O6S2 — CID 19252462

About 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 19252462) has the molecular formula C36H30F3N3O6S2 and a molecular weight of 721.78 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19252462
• Molecular Formula: C36H30F3N3O6S2
• Molecular Weight: 721.78 g/mol
• Exact Mass: 721.15
• IUPAC Name: 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C36H30F3N3O6S2/c1-16-6-9-20(10-7-16)42-33(44)28-21-14-22(29(28)34(42)45)30-27(21)26(31-32(49-30)41-35(46)50-31)17-8-11-23(24(12-17)47-2)48-15-25(43)40-19-5-3-4-18(13-19)36(37,38)39/h3-13,21-22,26-30H,14-15H2,1-2H3,(H,40,43)(H,41,46)/t21-,22-,26+,27-,28+,29+,30-/m1/s1
• InChIKey: CDHUGAALXMEWLI-VVAXKCPESA-N
• XLogP: 6.47
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.78
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
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 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 19252462) is 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is CDHUGAALXMEWLI-VVAXKCPESA-N. The full InChI is InChI=1S/C36H30F3N3O6S2/c1-16-6-9-20(10-7-16)42-33(44)28-21-14-22(29(28)34(42)45)30-27(21)26(31-32(49-30)41-35(46)50-31)17-8-11-23(24(12-17)47-2)48-15-25(43)40-19-5-3-4-18(13-19)36(37,38)39/h3-13,21-22,26-30H,14-15H2,1-2H3,(H,40,43)(H,41,46)/t21-,22-,26+,27-,28+,29+,30-/m1/s1.

What are the key properties of 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 721.78 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19252462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).