2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid

C33H38N4O8S — CID 139465962

About 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid

2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid (PubChem CID 139465962) has the molecular formula C33H38N4O8S and a molecular weight of 650.75 g/mol. Its IUPAC name is 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid
• PubChem CID: 139465962
• Molecular Formula: C33H38N4O8S
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.24
• IUPAC Name: 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(OCCOCC(=O)O)c1
• InChI: InChI=1S/C33H38N4O8S/c1-19(2)29(37-15-23-6-4-5-7-25(23)32(37)42)33(43)36-16-24(38)13-26(36)31(41)34-14-22-9-8-21(30-20(3)35-18-46-30)12-27(22)45-11-10-44-17-28(39)40/h4-9,12,18-19,24,26,29,38H,10-11,13-17H2,1-3H3,(H,34,41)(H,39,40)/t24-,26+,29?/m1/s1
• InChIKey: KIOFIDSVGPBIFP-GCLVRZPLSA-N
• XLogP: 2.86
• TPSA: 158.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid (CID 139465962) is 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(OCCOCC(=O)O)c1.

What is the InChIKey of 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid?

The InChIKey is KIOFIDSVGPBIFP-GCLVRZPLSA-N. The full InChI is InChI=1S/C33H38N4O8S/c1-19(2)29(37-15-23-6-4-5-7-25(23)32(37)42)33(43)36-16-24(38)13-26(36)31(41)34-14-22-9-8-21(30-20(3)35-18-46-30)12-27(22)45-11-10-44-17-28(39)40/h4-9,12,18-19,24,26,29,38H,10-11,13-17H2,1-3H3,(H,34,41)(H,39,40)/t24-,26+,29?/m1/s1.

What are the key properties of 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid?

2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid has a molecular weight of 650.75 g/mol, XLogP of 2.86, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]acetic acid is sourced from PubChem (CID 139465962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).