N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide

C34H29N3O7S2 — CID 78582204

About N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide

N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide (PubChem CID 78582204) has the molecular formula C34H29N3O7S2 and a molecular weight of 655.75 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide
• PubChem CID: 78582204
• Molecular Formula: C34H29N3O7S2
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.14
• IUPAC Name: N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide
• SMILES: COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc(O)cc5)cc3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C34H29N3O7S2/c1-43-20-12-6-18(7-13-20)37-32(40)27-22-14-23(28(27)33(37)41)29-26(22)25(30-31(45-29)36-34(42)46-30)16-2-10-21(11-3-16)44-15-24(39)35-17-4-8-19(38)9-5-17/h2-13,22-23,25-29,38H,14-15H2,1H3,(H,35,39)(H,36,42)
• InChIKey: BUAURTNHHLXUTP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 138.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	4.85
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 N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide?

The IUPAC name of N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide (CID 78582204) is N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide.

What is the SMILES notation for N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide?

The canonical SMILES for N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide is COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc(O)cc5)cc3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide?

The InChIKey is BUAURTNHHLXUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O7S2/c1-43-20-12-6-18(7-13-20)37-32(40)27-22-14-23(28(27)33(37)41)29-26(22)25(30-31(45-29)36-34(42)46-30)16-2-10-21(11-3-16)44-15-24(39)35-17-4-8-19(38)9-5-17/h2-13,22-23,25-29,38H,14-15H2,1H3,(H,35,39)(H,36,42).

What are the key properties of N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide?

N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide has a molecular weight of 655.75 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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]acetamide is sourced from PubChem (CID 78582204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).