tert-butyl 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]acetate

C37H46N4O8S — CID 139465971

About tert-butyl 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]acetate

tert-butyl 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]acetate (PubChem CID 139465971) has the molecular formula C37H46N4O8S and a molecular weight of 706.86 g/mol. Its IUPAC name is tert-butyl 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]acetate.

Molecular Properties

• Compound Name: tert-butyl 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]acetate
• PubChem CID: 139465971
• Molecular Formula: C37H46N4O8S
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.30
• IUPAC Name: tert-butyl 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]acetate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(OCCOCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C37H46N4O8S/c1-22(2)32(41-18-26-9-7-8-10-28(26)35(41)45)36(46)40-19-27(42)16-29(40)34(44)38-17-25-12-11-24(33-23(3)39-21-50-33)15-30(25)48-14-13-47-20-31(43)49-37(4,5)6/h7-12,15,21-22,27,29,32,42H,13-14,16-20H2,1-6H3,(H,38,44)/t27-,29+,32?/m1/s1
• InChIKey: LJUCERUHUDPYCY-DJIBURDWSA-N
• XLogP: 4.11
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]acetate?

The IUPAC name of tert-butyl 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]acetate (CID 139465971) is tert-butyl 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]acetate.

What is the SMILES notation for tert-butyl 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]acetate?

The canonical SMILES for tert-butyl 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]acetate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(OCCOCC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 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]acetate?

The InChIKey is LJUCERUHUDPYCY-DJIBURDWSA-N. The full InChI is InChI=1S/C37H46N4O8S/c1-22(2)32(41-18-26-9-7-8-10-28(26)35(41)45)36(46)40-19-27(42)16-29(40)34(44)38-17-25-12-11-24(33-23(3)39-21-50-33)15-30(25)48-14-13-47-20-31(43)49-37(4,5)6/h7-12,15,21-22,27,29,32,42H,13-14,16-20H2,1-6H3,(H,38,44)/t27-,29+,32?/m1/s1.

What are the key properties of tert-butyl 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]acetate?

tert-butyl 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]acetate has a molecular weight of 706.86 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]acetate is sourced from PubChem (CID 139465971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).