2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide

C36H32N4O8S2 — CID 78580962

About 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide

2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide (PubChem CID 78580962) has the molecular formula C36H32N4O8S2 and a molecular weight of 712.81 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide
• PubChem CID: 78580962
• Molecular Formula: C36H32N4O8S2
• Molecular Weight: 712.81 g/mol
• Exact Mass: 712.17
• IUPAC Name: 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C36H32N4O8S2/c1-3-47-25-14-18(6-13-24(25)48-16-26(41)37-19-7-4-17(2)5-8-19)27-28-22-15-23(31(28)49-33-32(27)50-36(44)38-33)30-29(22)34(42)39(35(30)43)20-9-11-21(12-10-20)40(45)46/h4-14,22-23,27-31H,3,15-16H2,1-2H3,(H,37,41)(H,38,44)
• InChIKey: FORARLVSEPTZIO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 160.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.81
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide (CID 78580962) is 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide?

The InChIKey is FORARLVSEPTZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O8S2/c1-3-47-25-14-18(6-13-24(25)48-16-26(41)37-19-7-4-17(2)5-8-19)27-28-22-15-23(31(28)49-33-32(27)50-36(44)38-33)30-29(22)34(42)39(35(30)43)20-9-11-21(12-10-20)40(45)46/h4-14,22-23,27-31H,3,15-16H2,1-2H3,(H,37,41)(H,38,44).

What are the key properties of 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide?

2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide has a molecular weight of 712.81 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(9S)-14-(4-nitrophenyl)-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-methylphenyl)acetamide is sourced from PubChem (CID 78580962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).