(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H58N8O9S — CID 167241818

About (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167241818) has the molecular formula C53H58N8O9S and a molecular weight of 983.16 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167241818
• Molecular Formula: C53H58N8O9S
• Molecular Weight: 983.16 g/mol
• Exact Mass: 982.40
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5ccno5)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C53H58N8O9S/c1-29(2)46(45-19-31(5)58-70-45)52(66)60-27-40(22-43(60)50(64)55-24-34-9-13-36(14-10-34)48-32(6)56-28-71-48)68-39-16-15-37-25-61(51(65)41(37)21-39)47(30(3)4)53(67)59-26-38(62)20-42(59)49(63)54-23-33-7-11-35(12-8-33)44-17-18-57-69-44/h7-19,21,28-30,38,40,42-43,46-47,62H,20,22-27H2,1-6H3,(H,54,63)(H,55,64)/t38-,40-,42+,43+,46?,47+/m1/s1
• InChIKey: KZORTEYPGDZFKJ-UBIXSSAHSA-N
• XLogP: 6.43
• TPSA: 213.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.16
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167241818) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(C(C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5ccno5)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is KZORTEYPGDZFKJ-UBIXSSAHSA-N. The full InChI is InChI=1S/C53H58N8O9S/c1-29(2)46(45-19-31(5)58-70-45)52(66)60-27-40(22-43(60)50(64)55-24-34-9-13-36(14-10-34)48-32(6)56-28-71-48)68-39-16-15-37-25-61(51(65)41(37)21-39)47(30(3)4)53(67)59-26-38(62)20-42(59)49(63)54-23-33-7-11-35(12-8-33)44-17-18-57-69-44/h7-19,21,28-30,38,40,42-43,46-47,62H,20,22-27H2,1-6H3,(H,54,63)(H,55,64)/t38-,40-,42+,43+,46?,47+/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 983.16 g/mol, XLogP of 6.43, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,2-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167241818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).