ethyl 4-[[2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-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

C38H35N3O8S2 — CID 78581887

About ethyl 4-[[2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-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-[(9S)-6,13,15-trioxo-14-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 78581887) has the molecular formula C38H35N3O8S2 and a molecular weight of 725.84 g/mol. Its IUPAC name is ethyl 4-[[2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-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-[(9S)-6,13,15-trioxo-14-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: 78581887
• Molecular Formula: C38H35N3O8S2
• Molecular Weight: 725.84 g/mol
• Exact Mass: 725.19
• IUPAC Name: ethyl 4-[[2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-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(C3c4sc(=O)[nH]c4SC4C5CC(C6C(=O)N(c7ccccc7)C(=O)C56)C34)cc2OCC)cc1
• InChI: InChI=1S/C38H35N3O8S2/c1-3-47-26-16-20(12-15-25(26)49-18-27(42)39-21-13-10-19(11-14-21)37(45)48-4-2)28-29-23-17-24(32(29)50-34-33(28)51-38(46)40-34)31-30(23)35(43)41(36(31)44)22-8-6-5-7-9-22/h5-16,23-24,28-32H,3-4,17-18H2,1-2H3,(H,39,42)(H,40,46)
• InChIKey: DGACPDUJDBINKT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	5.71
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-[(9S)-6,13,15-trioxo-14-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-[(9S)-6,13,15-trioxo-14-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 78581887) is ethyl 4-[[2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-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-[(9S)-6,13,15-trioxo-14-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-[(9S)-6,13,15-trioxo-14-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(C3c4sc(=O)[nH]c4SC4C5CC(C6C(=O)N(c7ccccc7)C(=O)C56)C34)cc2OCC)cc1.

What is the InChIKey of ethyl 4-[[2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-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 DGACPDUJDBINKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O8S2/c1-3-47-26-16-20(12-15-25(26)49-18-27(42)39-21-13-10-19(11-14-21)37(45)48-4-2)28-29-23-17-24(32(29)50-34-33(28)51-38(46)40-34)31-30(23)35(43)41(36(31)44)22-8-6-5-7-9-22/h5-16,23-24,28-32H,3-4,17-18H2,1-2H3,(H,39,42)(H,40,46).

What are the key properties of ethyl 4-[[2-[2-ethoxy-4-[(9S)-6,13,15-trioxo-14-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-[(9S)-6,13,15-trioxo-14-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 725.84 g/mol, XLogP of 5.71, 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-[(9S)-6,13,15-trioxo-14-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 78581887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).