2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide

C34H24BrF3N4O7S2 — CID 19253044

About 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide

2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19253044) has the molecular formula C34H24BrF3N4O7S2 and a molecular weight of 801.62 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19253044
• Molecular Formula: C34H24BrF3N4O7S2
• Molecular Weight: 801.62 g/mol
• Exact Mass: 800.02
• IUPAC Name: 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]34)[C@H]12)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C34H24BrF3N4O7S2/c35-14-5-10-22(49-13-23(43)39-21-4-2-1-3-20(21)34(36,37)38)17(11-14)24-25-18-12-19(28(25)50-30-29(24)51-33(46)40-30)27-26(18)31(44)41(32(27)45)15-6-8-16(9-7-15)42(47)48/h1-11,18-19,24-28H,12-13H2,(H,39,43)(H,40,46)/t18-,19-,24+,25-,26+,27+,28-/m1/s1
• InChIKey: AQYCYEVUBWZKBA-NDTUHDEASA-N
• XLogP: 6.82
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.62
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide (CID 19253044) is 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]34)[C@H]12)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is AQYCYEVUBWZKBA-NDTUHDEASA-N. The full InChI is InChI=1S/C34H24BrF3N4O7S2/c35-14-5-10-22(49-13-23(43)39-21-4-2-1-3-20(21)34(36,37)38)17(11-14)24-25-18-12-19(28(25)50-30-29(24)51-33(46)40-30)27-26(18)31(44)41(32(27)45)15-6-8-16(9-7-15)42(47)48/h1-11,18-19,24-28H,12-13H2,(H,39,43)(H,40,46)/t18-,19-,24+,25-,26+,27+,28-/m1/s1.

What are the key properties of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide?

2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 801.62 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19253044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).