ethyl 4-[[2-[4-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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

C39H34ClN3O9S2 — CID 78581314

About ethyl 4-[[2-[4-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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 78581314) has the molecular formula C39H34ClN3O9S2 and a molecular weight of 788.30 g/mol. Its IUPAC name is ethyl 4-[[2-[4-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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: 78581314
• Molecular Formula: C39H34ClN3O9S2
• Molecular Weight: 788.30 g/mol
• Exact Mass: 787.14
• IUPAC Name: ethyl 4-[[2-[4-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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(Cl)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(C(=O)OCC)cc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C39H34ClN3O9S2/c1-3-50-37(47)18-5-10-21(11-6-18)41-27(44)17-52-26-14-9-20(40)15-23(26)28-29-24-16-25(32(29)53-34-33(28)54-39(49)42-34)31-30(24)35(45)43(36(31)46)22-12-7-19(8-13-22)38(48)51-4-2/h5-15,24-25,28-32H,3-4,16-17H2,1-2H3,(H,41,44)(H,42,49)
• InChIKey: BUARJOLVQILPBS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 161.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.30
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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 78581314) is ethyl 4-[[2-[4-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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(Cl)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(C(=O)OCC)cc6)C(=O)C45)C23)cc1.

What is the InChIKey of ethyl 4-[[2-[4-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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 BUARJOLVQILPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClN3O9S2/c1-3-50-37(47)18-5-10-21(11-6-18)41-27(44)17-52-26-14-9-20(40)15-23(26)28-29-24-16-25(32(29)53-34-33(28)54-39(49)42-34)31-30(24)35(45)43(36(31)46)22-12-7-19(8-13-22)38(48)51-4-2/h5-15,24-25,28-32H,3-4,16-17H2,1-2H3,(H,41,44)(H,42,49).

What are the key properties of ethyl 4-[[2-[4-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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 788.30 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-chloro-2-[(9S)-14-(4-ethoxycarbonylphenyl)-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 78581314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).