ethyl 4-[(9S)-9-[2-(2-ethoxy-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

C32H30N2O8S2 — CID 78582003

About ethyl 4-[(9S)-9-[2-(2-ethoxy-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-[2-(2-ethoxy-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 78582003) has the molecular formula C32H30N2O8S2 and a molecular weight of 634.73 g/mol. Its IUPAC name is ethyl 4-[(9S)-9-[2-(2-ethoxy-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-[2-(2-ethoxy-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: 78582003
• Molecular Formula: C32H30N2O8S2
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.14
• IUPAC Name: ethyl 4-[(9S)-9-[2-(2-ethoxy-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)COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(C(=O)OCC)cc5)C(=O)C34)C12
• InChI: InChI=1S/C32H30N2O8S2/c1-3-40-21(35)14-42-20-8-6-5-7-17(20)22-23-18-13-19(26(23)43-28-27(22)44-32(39)33-28)25-24(18)29(36)34(30(25)37)16-11-9-15(10-12-16)31(38)41-4-2/h5-12,18-19,22-26H,3-4,13-14H2,1-2H3,(H,33,39)
• InChIKey: RCBLBKPLURNAHF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 132.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
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-[(9S)-9-[2-(2-ethoxy-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-[2-(2-ethoxy-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 78582003) is ethyl 4-[(9S)-9-[2-(2-ethoxy-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-[2-(2-ethoxy-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-[2-(2-ethoxy-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)COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(C(=O)OCC)cc5)C(=O)C34)C12.

What is the InChIKey of ethyl 4-[(9S)-9-[2-(2-ethoxy-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 RCBLBKPLURNAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O8S2/c1-3-40-21(35)14-42-20-8-6-5-7-17(20)22-23-18-13-19(26(23)43-28-27(22)44-32(39)33-28)25-24(18)29(36)34(30(25)37)16-11-9-15(10-12-16)31(38)41-4-2/h5-12,18-19,22-26H,3-4,13-14H2,1-2H3,(H,33,39).

What are the key properties of ethyl 4-[(9S)-9-[2-(2-ethoxy-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-[2-(2-ethoxy-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 634.73 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(9S)-9-[2-(2-ethoxy-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 78582003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).