N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide

C34H29N3O6S2 — CID 18859497

About N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide

N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide (PubChem CID 18859497) has the molecular formula C34H29N3O6S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
• PubChem CID: 18859497
• Molecular Formula: C34H29N3O6S2
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.15
• IUPAC Name: N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C34H29N3O6S2/c1-43-21-13-7-17(8-14-21)25-26-22-15-23(28-27(22)31(40)37(32(28)41)19-5-3-2-4-6-19)29(26)44-33-30(25)45-34(42)36(33)16-24(39)35-18-9-11-20(38)12-10-18/h2-14,22-23,25-29,38H,15-16H2,1H3,(H,35,39)
• InChIKey: RDVSRDADSPJEGZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	4.94
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide?

The IUPAC name of N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide (CID 18859497) is N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide.

What is the SMILES notation for N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide?

The canonical SMILES for N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1.

What is the InChIKey of N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide?

The InChIKey is RDVSRDADSPJEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O6S2/c1-43-21-13-7-17(8-14-21)25-26-22-15-23(28-27(22)31(40)37(32(28)41)19-5-3-2-4-6-19)29(26)44-33-30(25)45-34(42)36(33)16-24(39)35-18-9-11-20(38)12-10-18/h2-14,22-23,25-29,38H,15-16H2,1H3,(H,35,39).

What are the key properties of N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide?

N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide has a molecular weight of 639.76 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-2-[9-(4-methoxyphenyl)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 18859497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).