ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C36H32N4O9S3 — CID 43850838

About ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 43850838) has the molecular formula C36H32N4O9S3 and a molecular weight of 760.87 g/mol. Its IUPAC name is ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-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-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 43850838
• Molecular Formula: C36H32N4O9S3
• Molecular Weight: 760.87 g/mol
• Exact Mass: 760.13
• IUPAC Name: ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-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)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)C32)cc1
• InChI: InChI=1S/C36H32N4O9S3/c1-2-48-35(44)17-7-11-19(12-8-17)40-33(42)28-22-15-23(29(28)34(40)43)30-27(22)26(31-32(50-30)39-36(45)51-31)21-5-3-4-6-24(21)49-16-25(41)38-18-9-13-20(14-10-18)52(37,46)47/h3-14,22-23,26-30H,2,15-16H2,1H3,(H,38,41)(H,39,45)(H2,37,46,47)/t22-,23-,26-,27?,28?,29?,30?/m1/s1
• InChIKey: WWPUOKBYYCYFOU-CLAWKAPHSA-N
• XLogP: 3.96
• TPSA: 195.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.87
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-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-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 43850838) is ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-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-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-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-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-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)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)C32)cc1.

What is the InChIKey of ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-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 WWPUOKBYYCYFOU-CLAWKAPHSA-N. The full InChI is InChI=1S/C36H32N4O9S3/c1-2-48-35(44)17-7-11-19(12-8-17)40-33(42)28-22-15-23(29(28)34(40)43)30-27(22)26(31-32(50-30)39-36(45)51-31)21-5-3-4-6-24(21)49-16-25(41)38-18-9-13-20(14-10-18)52(37,46)47/h3-14,22-23,26-30H,2,15-16H2,1H3,(H,38,41)(H,39,45)(H2,37,46,47)/t22-,23-,26-,27?,28?,29?,30?/m1/s1.

What are the key properties of ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-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 760.87 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,9S,11S)-6,13,15-trioxo-9-[2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-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 43850838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).