ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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

C39H34F3N3O8S2 — CID 43851071

About ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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 43851071) has the molecular formula C39H34F3N3O8S2 and a molecular weight of 793.84 g/mol. Its IUPAC name is ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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: 43851071
• Molecular Formula: C39H34F3N3O8S2
• Molecular Weight: 793.84 g/mol
• Exact Mass: 793.17
• IUPAC Name: ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C43)cc2OCC)cc1
• InChI: InChI=1S/C39H34F3N3O8S2/c1-3-51-26-14-19(10-13-25(26)53-17-27(46)43-21-11-8-18(9-12-21)37(49)52-4-2)28-29-23-16-24(32(29)54-34-33(28)55-38(50)44-34)31-30(23)35(47)45(36(31)48)22-7-5-6-20(15-22)39(40,41)42/h5-15,23-24,28-32H,3-4,16-17H2,1-2H3,(H,43,46)(H,44,50)/t23-,24-,28-,29?,30?,31?,32?/m1/s1
• InChIKey: RPMNVMNTTOYSAM-TVXARRKRSA-N
• XLogP: 6.73
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.84
LogP ≤ 5	6.73
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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 43851071) is ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C43)cc2OCC)cc1.

What is the InChIKey of ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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 RPMNVMNTTOYSAM-TVXARRKRSA-N. The full InChI is InChI=1S/C39H34F3N3O8S2/c1-3-51-26-14-19(10-13-25(26)53-17-27(46)43-21-11-8-18(9-12-21)37(49)52-4-2)28-29-23-16-24(32(29)54-34-33(28)55-38(50)44-34)31-30(23)35(47)45(36(31)48)22-7-5-6-20(15-22)39(40,41)42/h5-15,23-24,28-32H,3-4,16-17H2,1-2H3,(H,43,46)(H,44,50)/t23-,24-,28-,29?,30?,31?,32?/m1/s1.

What are the key properties of ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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 793.84 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-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 43851071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).