ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C36H37N3O9S2 — CID 78582142

About ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 78582142) has the molecular formula C36H37N3O9S2 and a molecular weight of 719.84 g/mol. Its IUPAC name is ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 78582142
• Molecular Formula: C36H37N3O9S2
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.20
• IUPAC Name: ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)N5CCOCC5)c(OCC)c3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C36H37N3O9S2/c1-3-46-24-15-19(7-10-23(24)48-17-25(40)38-11-13-45-14-12-38)26-27-21-16-22(30(27)49-32-31(26)50-36(44)37-32)29-28(21)33(41)39(34(29)42)20-8-5-18(6-9-20)35(43)47-4-2/h5-10,15,21-22,26-30H,3-4,11-14,16-17H2,1-2H3,(H,37,44)
• InChIKey: MSLONCODIOWFGH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 144.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
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-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The IUPAC name of ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 78582142) is ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

What is the SMILES notation for ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The canonical SMILES for ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)N5CCOCC5)c(OCC)c3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The InChIKey is MSLONCODIOWFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O9S2/c1-3-46-24-15-19(7-10-23(24)48-17-25(40)38-11-13-45-14-12-38)26-27-21-16-22(30(27)49-32-31(26)50-36(44)37-32)29-28(21)33(41)39(34(29)42)20-8-5-18(6-9-20)35(43)47-4-2/h5-10,15,21-22,26-30H,3-4,11-14,16-17H2,1-2H3,(H,37,44).

What are the key properties of ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate has a molecular weight of 719.84 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(9S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is sourced from PubChem (CID 78582142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).