(2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid

C30H40N4O4SSi — CID 88995336

About (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid

(2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid (PubChem CID 88995336) has the molecular formula C30H40N4O4SSi and a molecular weight of 580.83 g/mol. Its IUPAC name is (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 88995336
• Molecular Formula: C30H40N4O4SSi
• Molecular Weight: 580.83 g/mol
• Exact Mass: 580.25
• IUPAC Name: (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@H](Cc2ccc(NC(=O)Cc3csc(N)n3)cc2)N1C(=O)O
• InChI: InChI=1S/C30H40N4O4SSi/c1-30(2,3)40(4,5)38-27(21-9-7-6-8-10-21)25-16-15-24(34(25)29(36)37)17-20-11-13-22(14-12-20)32-26(35)18-23-19-39-28(31)33-23/h6-14,19,24-25,27H,15-18H2,1-5H3,(H2,31,33)(H,32,35)(H,36,37)/t24-,25-,27-/m1/s1
• InChIKey: QYKAJPYUSVQZPG-RGSZASNESA-N
• XLogP: 6.72
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.83
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid (CID 88995336) is (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@H](Cc2ccc(NC(=O)Cc3csc(N)n3)cc2)N1C(=O)O.

What is the InChIKey of (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid?

The InChIKey is QYKAJPYUSVQZPG-RGSZASNESA-N. The full InChI is InChI=1S/C30H40N4O4SSi/c1-30(2,3)40(4,5)38-27(21-9-7-6-8-10-21)25-16-15-24(34(25)29(36)37)17-20-11-13-22(14-12-20)32-26(35)18-23-19-39-28(31)33-23/h6-14,19,24-25,27H,15-18H2,1-5H3,(H2,31,33)(H,32,35)(H,36,37)/t24-,25-,27-/m1/s1.

What are the key properties of (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid?

(2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 580.83 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 88995336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).