(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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

C46H50N8O8S2 — CID 134492698

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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 134492698) has the molecular formula C46H50N8O8S2 and a molecular weight of 907.09 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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: 134492698
• Molecular Formula: C46H50N8O8S2
• Molecular Weight: 907.09 g/mol
• Exact Mass: 906.32
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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: Cc1cc([C@H](C)C(=O)N2C[C@H](OCc3cc([C@@H](C)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
• InChI: InChI=1S/C46H50N8O8S2/c1-25-14-39(61-51-25)26(2)46(59)54-21-36(17-38(54)44(57)48-19-31-8-12-33(13-9-31)42-29(5)50-24-64-42)60-22-34-15-40(62-52-34)27(3)45(58)53-20-35(55)16-37(53)43(56)47-18-30-6-10-32(11-7-30)41-28(4)49-23-63-41/h6-15,23-24,26-27,35-38,55H,16-22H2,1-5H3,(H,47,56)(H,48,57)/t26-,27+,35+,36+,37-,38-/m0/s1
• InChIKey: OHDFXKYINVBKIF-SGFGKMKFSA-N
• XLogP: 5.82
• TPSA: 206.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.09
LogP ≤ 5	5.82
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-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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 134492698) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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 Cc1cc([C@H](C)C(=O)N2C[C@H](OCc3cc([C@@H](C)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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 OHDFXKYINVBKIF-SGFGKMKFSA-N. The full InChI is InChI=1S/C46H50N8O8S2/c1-25-14-39(61-51-25)26(2)46(59)54-21-36(17-38(54)44(57)48-19-31-8-12-33(13-9-31)42-29(5)50-24-64-42)60-22-34-15-40(62-52-34)27(3)45(58)53-20-35(55)16-37(53)43(56)47-18-30-6-10-32(11-7-30)41-28(4)49-23-63-41/h6-15,23-24,26-27,35-38,55H,16-22H2,1-5H3,(H,47,56)(H,48,57)/t26-,27+,35+,36+,37-,38-/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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 907.09 g/mol, XLogP of 5.82, 15 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-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]-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 134492698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).