N-(4-hydroxyphenyl)-2-[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]acetamide

C34H29N3O6S2 — CID 19252505

About N-(4-hydroxyphenyl)-2-[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]acetamide

N-(4-hydroxyphenyl)-2-[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]acetamide (PubChem CID 19252505) has the molecular formula C34H29N3O6S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[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]acetamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-2-[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]acetamide
• PubChem CID: 19252505
• Molecular Formula: C34H29N3O6S2
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.15
• IUPAC Name: N-(4-hydroxyphenyl)-2-[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]acetamide
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3ccccc3OCC(=O)Nc3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C34H29N3O6S2/c1-16-6-10-18(11-7-16)37-32(40)27-21-14-22(28(27)33(37)41)29-26(21)25(30-31(44-29)36-34(42)45-30)20-4-2-3-5-23(20)43-15-24(39)35-17-8-12-19(38)13-9-17/h2-13,21-22,25-29,38H,14-15H2,1H3,(H,35,39)(H,36,42)/t21-,22-,25+,26-,27+,28+,29-/m1/s1
• InChIKey: FSQBOCBTXXAIEZ-KMVIZPBLSA-N
• XLogP: 5.15
• TPSA: 128.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[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]acetamide?

The IUPAC name of N-(4-hydroxyphenyl)-2-[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]acetamide (CID 19252505) is N-(4-hydroxyphenyl)-2-[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]acetamide.

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

The canonical SMILES for N-(4-hydroxyphenyl)-2-[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]acetamide is Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3ccccc3OCC(=O)Nc3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1.

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

The InChIKey is FSQBOCBTXXAIEZ-KMVIZPBLSA-N. The full InChI is InChI=1S/C34H29N3O6S2/c1-16-6-10-18(11-7-16)37-32(40)27-21-14-22(28(27)33(37)41)29-26(21)25(30-31(44-29)36-34(42)45-30)20-4-2-3-5-23(20)43-15-24(39)35-17-8-12-19(38)13-9-17/h2-13,21-22,25-29,38H,14-15H2,1H3,(H,35,39)(H,36,42)/t21-,22-,25+,26-,27+,28+,29-/m1/s1.

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

N-(4-hydroxyphenyl)-2-[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]acetamide has a molecular weight of 639.76 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-2-[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]acetamide is sourced from PubChem (CID 19252505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).