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

C49H56N8O9S — CID 134492548

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492548) has the molecular formula C49H56N8O9S and a molecular weight of 933.10 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134492548
• Molecular Formula: C49H56N8O9S
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.39
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C(=O)N1C[C@H](OCc2cc([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)C)no2)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnco2)cc1)c1cc(C)no1
• InChI: InChI=1S/C49H56N8O9S/c1-7-38(42-16-28(4)54-66-42)48(61)57-23-36(19-41(57)47(60)53-29(5)32-12-14-33(15-13-32)43-21-50-25-64-43)63-24-37-18-39(55-65-37)44(27(2)3)49(62)56-22-35(58)17-40(56)46(59)51-20-31-8-10-34(11-9-31)45-30(6)52-26-67-45/h8-16,18,21,25-27,29,35-36,38,40-41,44,58H,7,17,19-20,22-24H2,1-6H3,(H,51,59)(H,53,60)/t29-,35+,36+,38+,40-,41-,44+/m0/s1
• InChIKey: RKLBSCSNPFTZBY-BUNSOIBZSA-N
• XLogP: 6.63
• TPSA: 219.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.10
LogP ≤ 5	6.63
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)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492548) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-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)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](OCc2cc([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)C)no2)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnco2)cc1)c1cc(C)no1.

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

The InChIKey is RKLBSCSNPFTZBY-BUNSOIBZSA-N. The full InChI is InChI=1S/C49H56N8O9S/c1-7-38(42-16-28(4)54-66-42)48(61)57-23-36(19-41(57)47(60)53-29(5)32-12-14-33(15-13-32)43-21-50-25-64-43)63-24-37-18-39(55-65-37)44(27(2)3)49(62)56-22-35(58)17-40(56)46(59)51-20-31-8-10-34(11-9-31)45-30(6)52-26-67-45/h8-16,18,21,25-27,29,35-36,38,40-41,44,58H,7,17,19-20,22-24H2,1-6H3,(H,51,59)(H,53,60)/t29-,35+,36+,38+,40-,41-,44+/m0/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 933.10 g/mol, XLogP of 6.63, 17 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)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).