2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid

C32H31ClN4O9S3 — CID 19255918

About 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid

2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid (PubChem CID 19255918) has the molecular formula C32H31ClN4O9S3 and a molecular weight of 747.27 g/mol. Its IUPAC name is 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid
• PubChem CID: 19255918
• Molecular Formula: C32H31ClN4O9S3
• Molecular Weight: 747.27 g/mol
• Exact Mass: 746.09
• IUPAC Name: 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C32H31ClN4O9S3/c1-12(2)25(31(41)42)37-29(39)23-17-10-18(24(23)30(37)40)26-22(17)21(27-28(47-26)36-32(43)48-27)16-9-13(33)3-8-19(16)46-11-20(38)35-14-4-6-15(7-5-14)49(34,44)45/h3-9,12,17-18,21-26H,10-11H2,1-2H3,(H,35,38)(H,36,43)(H,41,42)(H2,34,44,45)
• InChIKey: DOBDSWUBHVOSTN-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 206.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.27
LogP ≤ 5	3.34
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 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid?

The IUPAC name of 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid (CID 19255918) is 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid.

What is the SMILES notation for 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid?

The canonical SMILES for 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid?

The InChIKey is DOBDSWUBHVOSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O9S3/c1-12(2)25(31(41)42)37-29(39)23-17-10-18(24(23)30(37)40)26-22(17)21(27-28(47-26)36-32(43)48-27)16-9-13(33)3-8-19(16)46-11-20(38)35-14-4-6-15(7-5-14)49(34,44)45/h3-9,12,17-18,21-26H,10-11H2,1-2H3,(H,35,38)(H,36,43)(H,41,42)(H2,34,44,45).

What are the key properties of 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid?

2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid has a molecular weight of 747.27 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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]-3-methylbutanoic acid is sourced from PubChem (CID 19255918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).