2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide

C34H26BrCl2N3O5S2 — CID 19252547

About 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide

2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide (PubChem CID 19252547) has the molecular formula C34H26BrCl2N3O5S2 and a molecular weight of 771.54 g/mol. Its IUPAC name is 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide
• PubChem CID: 19252547
• Molecular Formula: C34H26BrCl2N3O5S2
• Molecular Weight: 771.54 g/mol
• Exact Mass: 768.99
• IUPAC Name: 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3cc(Br)ccc3OCC(=O)Nc3ccc(Cl)c(Cl)c3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C34H26BrCl2N3O5S2/c1-14-2-6-17(7-3-14)40-32(42)27-19-12-20(28(27)33(40)43)29-26(19)25(30-31(46-29)39-34(44)47-30)18-10-15(35)4-9-23(18)45-13-24(41)38-16-5-8-21(36)22(37)11-16/h2-11,19-20,25-29H,12-13H2,1H3,(H,38,41)(H,39,44)/t19-,20-,25+,26-,27+,28+,29-/m1/s1
• InChIKey: AYXNYAGWMARSMW-VQNNOEHHSA-N
• XLogP: 7.51
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.54
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide (CID 19252547) is 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide is Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3cc(Br)ccc3OCC(=O)Nc3ccc(Cl)c(Cl)c3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide?

The InChIKey is AYXNYAGWMARSMW-VQNNOEHHSA-N. The full InChI is InChI=1S/C34H26BrCl2N3O5S2/c1-14-2-6-17(7-3-14)40-32(42)27-19-12-20(28(27)33(40)43)29-26(19)25(30-31(46-29)39-34(44)47-30)18-10-15(35)4-9-23(18)45-13-24(41)38-16-5-8-21(36)22(37)11-16/h2-11,19-20,25-29H,12-13H2,1H3,(H,38,41)(H,39,44)/t19-,20-,25+,26-,27+,28+,29-/m1/s1.

What are the key properties of 2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide?

2-[4-bromo-2-[(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-(3,4-dichlorophenyl)acetamide has a molecular weight of 771.54 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-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-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 19252547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).