3-[(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]propanoic acid

C30H27ClN4O9S3 — CID 19255540

About 3-[(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]propanoic acid

3-[(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]propanoic acid (PubChem CID 19255540) has the molecular formula C30H27ClN4O9S3 and a molecular weight of 719.22 g/mol. Its IUPAC name is 3-[(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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(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]propanoic acid
• PubChem CID: 19255540
• Molecular Formula: C30H27ClN4O9S3
• Molecular Weight: 719.22 g/mol
• Exact Mass: 718.06
• IUPAC Name: 3-[(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]propanoic acid
• SMILES: NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCC(=O)O)C(=O)C45)C23)cc1
• InChI: InChI=1S/C30H27ClN4O9S3/c31-12-1-6-18(44-11-19(36)33-13-2-4-14(5-3-13)47(32,42)43)15(9-12)21-22-16-10-17(25(22)45-27-26(21)46-30(41)34-27)24-23(16)28(39)35(29(24)40)8-7-20(37)38/h1-6,9,16-17,21-25H,7-8,10-11H2,(H,33,36)(H,34,41)(H,37,38)(H2,32,42,43)
• InChIKey: UHRZDJHQIAQHHR-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 206.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.22
LogP ≤ 5	2.70
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-[(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]propanoic acid?

The IUPAC name of 3-[(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]propanoic acid (CID 19255540) is 3-[(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]propanoic acid.

What is the SMILES notation for 3-[(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]propanoic acid?

The canonical SMILES for 3-[(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]propanoic acid is NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCC(=O)O)C(=O)C45)C23)cc1.

What is the InChIKey of 3-[(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]propanoic acid?

The InChIKey is UHRZDJHQIAQHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O9S3/c31-12-1-6-18(44-11-19(36)33-13-2-4-14(5-3-13)47(32,42)43)15(9-12)21-22-16-10-17(25(22)45-27-26(21)46-30(41)34-27)24-23(16)28(39)35(29(24)40)8-7-20(37)38/h1-6,9,16-17,21-25H,7-8,10-11H2,(H,33,36)(H,34,41)(H,37,38)(H2,32,42,43).

What are the key properties of 3-[(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]propanoic acid?

3-[(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]propanoic acid has a molecular weight of 719.22 g/mol, XLogP of 2.70, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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]propanoic acid is sourced from PubChem (CID 19255540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).