ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate

C36H29BrFN3O7S2 — CID 78582164

About ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate

ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate (PubChem CID 78582164) has the molecular formula C36H29BrFN3O7S2 and a molecular weight of 778.68 g/mol. Its IUPAC name is ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate
• PubChem CID: 78582164
• Molecular Formula: C36H29BrFN3O7S2
• Molecular Weight: 778.68 g/mol
• Exact Mass: 777.06
• IUPAC Name: ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C36H29BrFN3O7S2/c1-2-47-35(45)16-3-8-19(9-4-16)39-25(42)15-48-24-12-5-17(37)13-21(24)26-27-22-14-23(30(27)49-32-31(26)50-36(46)40-32)29-28(22)33(43)41(34(29)44)20-10-6-18(38)7-11-20/h3-13,22-23,26-30H,2,14-15H2,1H3,(H,39,42)(H,40,46)
• InChIKey: COAWBSAGIDELMT-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.68
LogP ≤ 5	6.21
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate (CID 78582164) is ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(F)cc6)C(=O)C45)C23)cc1.

What is the InChIKey of ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate?

The InChIKey is COAWBSAGIDELMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BrFN3O7S2/c1-2-47-35(45)16-3-8-19(9-4-16)39-25(42)15-48-24-12-5-17(37)13-21(24)26-27-22-14-23(30(27)49-32-31(26)50-36(46)40-32)29-28(22)33(43)41(34(29)44)20-10-6-18(38)7-11-20/h3-13,22-23,26-30H,2,14-15H2,1H3,(H,39,42)(H,40,46).

What are the key properties of ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate?

ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate has a molecular weight of 778.68 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-bromo-2-[(9S)-14-(4-fluorophenyl)-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]acetyl]amino]benzoate is sourced from PubChem (CID 78582164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).