2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide

C34H28BrN3O6S2 — CID 19252557

About 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide

2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide (PubChem CID 19252557) has the molecular formula C34H28BrN3O6S2 and a molecular weight of 718.65 g/mol. Its IUPAC name is 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide
• PubChem CID: 19252557
• Molecular Formula: C34H28BrN3O6S2
• Molecular Weight: 718.65 g/mol
• Exact Mass: 717.06
• IUPAC Name: 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@@H]5C[C@@H]([C@@H]6C(=O)N(c7ccc(Br)cc7)C(=O)[C@@H]56)[C@H]34)cc2)cc1
• InChI: InChI=1S/C34H28BrN3O6S2/c1-43-20-12-6-18(7-13-20)36-24(39)15-44-21-10-2-16(3-11-21)25-26-22-14-23(29(26)45-31-30(25)46-34(42)37-31)28-27(22)32(40)38(33(28)41)19-8-4-17(35)5-9-19/h2-13,22-23,25-29H,14-15H2,1H3,(H,36,39)(H,37,42)/t22-,23-,25+,26-,27+,28+,29-/m1/s1
• InChIKey: DWGGTHJINGSHDF-HOSHOIMVSA-N
• XLogP: 5.90
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.65
LogP ≤ 5	5.90
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-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide (CID 19252557) is 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@@H]4[C@@H]5C[C@@H]([C@@H]6C(=O)N(c7ccc(Br)cc7)C(=O)[C@@H]56)[C@H]34)cc2)cc1.

What is the InChIKey of 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide?

The InChIKey is DWGGTHJINGSHDF-HOSHOIMVSA-N. The full InChI is InChI=1S/C34H28BrN3O6S2/c1-43-20-12-6-18(7-13-20)36-24(39)15-44-21-10-2-16(3-11-21)25-26-22-14-23(29(26)45-31-30(25)46-34(42)37-31)28-27(22)32(40)38(33(28)41)19-8-4-17(35)5-9-19/h2-13,22-23,25-29H,14-15H2,1H3,(H,36,39)(H,37,42)/t22-,23-,25+,26-,27+,28+,29-/m1/s1.

What are the key properties of 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide?

2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide has a molecular weight of 718.65 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 19252557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).