2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide

C34H28BrN3O7S2 — CID 43850555

About 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide

2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide (PubChem CID 43850555) has the molecular formula C34H28BrN3O7S2 and a molecular weight of 734.65 g/mol. Its IUPAC name is 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 43850555
• Molecular Formula: C34H28BrN3O7S2
• Molecular Weight: 734.65 g/mol
• Exact Mass: 733.06
• IUPAC Name: 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
• SMILES: COc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C34H28BrN3O7S2/c1-44-23-12-15(2-11-22(23)45-14-24(40)36-17-5-9-19(39)10-6-17)25-26-20-13-21(29(26)46-31-30(25)47-34(43)37-31)28-27(20)32(41)38(33(28)42)18-7-3-16(35)4-8-18/h2-12,20-21,25-29,39H,13-14H2,1H3,(H,36,40)(H,37,43)/t20-,21-,25-,26?,27?,28?,29?/m1/s1
• InChIKey: AOZNMQGEYZGNHQ-SKRGYXOGSA-N
• XLogP: 5.61
• TPSA: 138.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.65
LogP ≤ 5	5.61
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide (CID 43850555) is 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide is COc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(O)cc1.

What is the InChIKey of 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is AOZNMQGEYZGNHQ-SKRGYXOGSA-N. The full InChI is InChI=1S/C34H28BrN3O7S2/c1-44-23-12-15(2-11-22(23)45-14-24(40)36-17-5-9-19(39)10-6-17)25-26-20-13-21(29(26)46-31-30(25)47-34(43)37-31)28-27(20)32(41)38(33(28)42)18-7-3-16(35)4-8-18/h2-12,20-21,25-29,39H,13-14H2,1H3,(H,36,40)(H,37,43)/t20-,21-,25-,26?,27?,28?,29?/m1/s1.

What are the key properties of 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide?

2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 734.65 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,9S,11S)-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]-2-methoxyphenoxy]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 43850555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).