4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid

C33H33N3O9S2 — CID 19255635

About 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid

4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid (PubChem CID 19255635) has the molecular formula C33H33N3O9S2 and a molecular weight of 679.77 g/mol. Its IUPAC name is 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid.

Molecular Properties

• Compound Name: 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid
• PubChem CID: 19255635
• Molecular Formula: C33H33N3O9S2
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.17
• IUPAC Name: 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C33H33N3O9S2/c1-2-44-21-12-15(5-10-20(21)45-14-22(38)34-16-6-8-17(37)9-7-16)24-25-18-13-19(28(25)46-30-29(24)47-33(43)35-30)27-26(18)31(41)36(32(27)42)11-3-4-23(39)40/h5-10,12,18-19,24-28,37H,2-4,11,13-14H2,1H3,(H,34,38)(H,35,43)(H,39,40)
• InChIKey: JMCQWXHVCOFBRT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 175.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid?

The IUPAC name of 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid (CID 19255635) is 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid.

What is the SMILES notation for 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid?

The canonical SMILES for 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(O)cc1.

What is the InChIKey of 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid?

The InChIKey is JMCQWXHVCOFBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O9S2/c1-2-44-21-12-15(5-10-20(21)45-14-22(38)34-16-6-8-17(37)9-7-16)24-25-18-13-19(28(25)46-30-29(24)47-33(43)35-30)27-26(18)31(41)36(32(27)42)11-3-4-23(39)40/h5-10,12,18-19,24-28,37H,2-4,11,13-14H2,1H3,(H,34,38)(H,35,43)(H,39,40).

What are the key properties of 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid?

4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid has a molecular weight of 679.77 g/mol, XLogP of 3.90, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-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]butanoic acid is sourced from PubChem (CID 19255635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).