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

C48H54N8O8S2 — CID 134492752

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

(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492752) has the molecular formula C48H54N8O8S2 and a molecular weight of 935.14 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134492752
• Molecular Formula: C48H54N8O8S2
• Molecular Weight: 935.14 g/mol
• Exact Mass: 934.35
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4cncs4)cc3)N(C(=O)[C@@H](c3cc(C)no3)C(C)(C)C)C2)no1
• InChI: InChI=1S/C48H54N8O8S2/c1-6-36(46(60)55-23-34(57)17-37(55)44(58)51-19-29-7-11-31(12-8-29)41-21-49-26-65-41)39-16-33(54-63-39)25-62-35-18-38(45(59)52-20-30-9-13-32(14-10-30)42-22-50-27-66-42)56(24-35)47(61)43(48(3,4)5)40-15-28(2)53-64-40/h7-16,21-22,26-27,34-38,43,57H,6,17-20,23-25H2,1-5H3,(H,51,58)(H,52,59)/t34-,35-,36-,37+,38+,43-/m1/s1
• InChIKey: HTBKTBAOKUDOGM-OKZLZZNTSA-N
• XLogP: 6.62
• TPSA: 206.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.14
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492752) is (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4cncs4)cc3)N(C(=O)[C@@H](c3cc(C)no3)C(C)(C)C)C2)no1.

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

The InChIKey is HTBKTBAOKUDOGM-OKZLZZNTSA-N. The full InChI is InChI=1S/C48H54N8O8S2/c1-6-36(46(60)55-23-34(57)17-37(55)44(58)51-19-29-7-11-31(12-8-29)41-21-49-26-65-41)39-16-33(54-63-39)25-62-35-18-38(45(59)52-20-30-9-13-32(14-10-30)42-22-50-27-66-42)56(24-35)47(61)43(48(3,4)5)40-15-28(2)53-64-40/h7-16,21-22,26-27,34-38,43,57H,6,17-20,23-25H2,1-5H3,(H,51,58)(H,52,59)/t34-,35-,36-,37+,38+,43-/m1/s1.

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

(2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 935.14 g/mol, XLogP of 6.62, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).