(2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid

C33H43N5O8S — CID 170836066

About (2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 170836066) has the molecular formula C33H43N5O8S and a molecular weight of 669.80 g/mol. Its IUPAC name is (2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 170836066
• Molecular Formula: C33H43N5O8S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.28
• IUPAC Name: (2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCO[C@@H]2C[C@@H](C(=O)O)N(C)C2)C(C)C)on1
• InChI: InChI=1S/C33H43N5O8S/c1-18(2)29(28-10-19(3)36-46-28)32(41)38-15-23(39)12-25(38)31(40)34-14-22-7-6-21(30-20(4)35-17-47-30)11-27(22)45-9-8-44-24-13-26(33(42)43)37(5)16-24/h6-7,10-11,17-18,23-26,29,39H,8-9,12-16H2,1-5H3,(H,34,40)(H,42,43)/t23-,24-,25+,26+,29+/m1/s1
• InChIKey: VZUHFPQSYRNSMN-ZRJUGLEFSA-N
• XLogP: 2.99
• TPSA: 167.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid (CID 170836066) is (2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid is Cc1cc([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCO[C@@H]2C[C@@H](C(=O)O)N(C)C2)C(C)C)on1.

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

The InChIKey is VZUHFPQSYRNSMN-ZRJUGLEFSA-N. The full InChI is InChI=1S/C33H43N5O8S/c1-18(2)29(28-10-19(3)36-46-28)32(41)38-15-23(39)12-25(38)31(40)34-14-22-7-6-21(30-20(4)35-17-47-30)11-27(22)45-9-8-44-24-13-26(33(42)43)37(5)16-24/h6-7,10-11,17-18,23-26,29,39H,8-9,12-16H2,1-5H3,(H,34,40)(H,42,43)/t23-,24-,25+,26+,29+/m1/s1.

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

(2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 669.80 g/mol, XLogP of 2.99, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170836066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).