3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid

C32H32N4O9S3 — CID 19255846

About 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid

3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid (PubChem CID 19255846) has the molecular formula C32H32N4O9S3 and a molecular weight of 712.83 g/mol. Its IUPAC name is 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid
• PubChem CID: 19255846
• Molecular Formula: C32H32N4O9S3
• Molecular Weight: 712.83 g/mol
• Exact Mass: 712.13
• IUPAC Name: 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid
• SMILES: CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C32H32N4O9S3/c1-13(2)25(31(40)41)36-29(38)23-18-11-19(24(23)30(36)39)26-22(18)21(27-28(46-26)35-32(42)47-27)14-4-3-5-16(10-14)45-12-20(37)34-15-6-8-17(9-7-15)48(33,43)44/h3-10,13,18-19,21-26H,11-12H2,1-2H3,(H,34,37)(H,35,42)(H,40,41)(H2,33,43,44)
• InChIKey: UIKDSEUWCORRKQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 206.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.83
LogP ≤ 5	2.68
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid?

The IUPAC name of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid (CID 19255846) is 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid.

What is the SMILES notation for 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid?

The canonical SMILES for 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid is CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid?

The InChIKey is UIKDSEUWCORRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O9S3/c1-13(2)25(31(40)41)36-29(38)23-18-11-19(24(23)30(36)39)26-22(18)21(27-28(46-26)35-32(42)47-27)14-4-3-5-16(10-14)45-12-20(37)34-15-6-8-17(9-7-15)48(33,43)44/h3-10,13,18-19,21-26H,11-12H2,1-2H3,(H,34,37)(H,35,42)(H,40,41)(H2,33,43,44).

What are the key properties of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid?

3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid has a molecular weight of 712.83 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[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]butanoic acid is sourced from PubChem (CID 19255846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).