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

C50H58N8O9S — CID 146339773

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146339773) has the molecular formula C50H58N8O9S and a molecular weight of 947.13 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146339773
• Molecular Formula: C50H58N8O9S
• Molecular Weight: 947.13 g/mol
• Exact Mass: 946.40
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ocnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4scnc4C)cc3)N(C(=O)[C@@H](c3cc(C)on3)C(C)C)C2)no1
• InChI: InChI=1S/C50H58N8O9S/c1-8-39(49(62)57-22-37(59)19-41(57)48(61)54-29(5)33-13-15-34(16-14-33)45-30(6)52-25-65-45)43-18-36(55-67-43)24-64-38-20-42(58(23-38)50(63)44(27(2)3)40-17-28(4)66-56-40)47(60)51-21-32-9-11-35(12-10-32)46-31(7)53-26-68-46/h9-18,25-27,29,37-39,41-42,44,59H,8,19-24H2,1-7H3,(H,51,60)(H,54,61)/t29-,37+,38+,39+,41-,42-,44+/m0/s1
• InChIKey: ITDFVTCNQRYTLT-PDOOMNLCSA-N
• XLogP: 6.94
• TPSA: 219.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.13
LogP ≤ 5	6.94
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-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146339773) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ocnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4scnc4C)cc3)N(C(=O)[C@@H](c3cc(C)on3)C(C)C)C2)no1.

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

The InChIKey is ITDFVTCNQRYTLT-PDOOMNLCSA-N. The full InChI is InChI=1S/C50H58N8O9S/c1-8-39(49(62)57-22-37(59)19-41(57)48(61)54-29(5)33-13-15-34(16-14-33)45-30(6)52-25-65-45)43-18-36(55-67-43)24-64-38-20-42(58(23-38)50(63)44(27(2)3)40-17-28(4)66-56-40)47(60)51-21-32-9-11-35(12-10-32)46-31(7)53-26-68-46/h9-18,25-27,29,37-39,41-42,44,59H,8,19-24H2,1-7H3,(H,51,60)(H,54,61)/t29-,37+,38+,39+,41-,42-,44+/m0/s1.

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 947.13 g/mol, XLogP of 6.94, 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)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146339773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).