(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C49H53FN8O8S2 — CID 134492538

About (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 134492538) has the molecular formula C49H53FN8O8S2 and a molecular weight of 965.14 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 134492538
• Molecular Formula: C49H53FN8O8S2
• Molecular Weight: 965.14 g/mol
• Exact Mass: 964.34
• IUPAC Name: (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)NCC(=O)N1C[C@H](Oc2ccc3c(c2)C(=O)N([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2F)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C49H53FN8O8S2/c1-26(2)43(49(65)57-22-35(60)15-40(57)46(62)53-19-33-11-10-32(14-39(33)50)45-28(4)55-25-68-45)58-21-34-12-13-36(16-38(34)48(58)64)66-37-17-41(56(23-37)42(61)20-51-29(5)59)47(63)52-18-30-6-8-31(9-7-30)44-27(3)54-24-67-44/h6-14,16,24-26,35,37,40-41,43,60H,15,17-23H2,1-5H3,(H,51,59)(H,52,63)(H,53,62)/t35-,37-,40+,41+,43+/m1/s1
• InChIKey: OZQCODQFKGIGCO-RXPOYQBWSA-N
• XLogP: 4.75
• TPSA: 203.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.14
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 134492538) is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)NCC(=O)N1C[C@H](Oc2ccc3c(c2)C(=O)N([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2F)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is OZQCODQFKGIGCO-RXPOYQBWSA-N. The full InChI is InChI=1S/C49H53FN8O8S2/c1-26(2)43(49(65)57-22-35(60)15-40(57)46(62)53-19-33-11-10-32(14-39(33)50)45-28(4)55-25-68-45)58-21-34-12-13-36(16-38(34)48(58)64)66-37-17-41(56(23-37)42(61)20-51-29(5)59)47(63)52-18-30-6-8-31(9-7-30)44-27(3)54-24-67-44/h6-14,16,24-26,35,37,40-41,43,60H,15,17-23H2,1-5H3,(H,51,59)(H,52,63)(H,53,62)/t35-,37-,40+,41+,43+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 965.14 g/mol, XLogP of 4.75, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-(2-acetamidoacetyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 134492538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).