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

C47H52N8O8S2 — CID 167181199

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167181199) has the molecular formula C47H52N8O8S2 and a molecular weight of 921.11 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167181199
• Molecular Formula: C47H52N8O8S2
• Molecular Weight: 921.11 g/mol
• Exact Mass: 920.33
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C(=O)N1C[C@H](OCc2cc([C@@H](C)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)on2)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1cc(C)no1
• InChI: InChI=1S/C47H52N8O8S2/c1-6-37(41-15-26(2)52-63-41)47(60)55-22-36(18-39(55)45(58)49-20-31-9-13-33(14-10-31)43-29(5)51-25-65-43)61-23-34-16-40(62-53-34)27(3)46(59)54-21-35(56)17-38(54)44(57)48-19-30-7-11-32(12-8-30)42-28(4)50-24-64-42/h7-16,24-25,27,35-39,56H,6,17-23H2,1-5H3,(H,48,57)(H,49,58)/t27-,35-,36-,37?,38+,39+/m1/s1
• InChIKey: QPCRZCHSHFACMO-GYVUHVLYSA-N
• XLogP: 6.21
• TPSA: 206.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.11
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167181199) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCC(C(=O)N1C[C@H](OCc2cc([C@@H](C)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)on2)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1cc(C)no1.

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

The InChIKey is QPCRZCHSHFACMO-GYVUHVLYSA-N. The full InChI is InChI=1S/C47H52N8O8S2/c1-6-37(41-15-26(2)52-63-41)47(60)55-22-36(18-39(55)45(58)49-20-31-9-13-33(14-10-31)43-29(5)51-25-65-43)61-23-34-16-40(62-53-34)27(3)46(59)54-21-35(56)17-38(54)44(57)48-19-30-7-11-32(12-8-30)42-28(4)50-24-64-42/h7-16,24-25,27,35-39,56H,6,17-23H2,1-5H3,(H,48,57)(H,49,58)/t27-,35-,36-,37?,38+,39+/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 921.11 g/mol, XLogP of 6.21, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167181199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).