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

C47H53N9O9S — CID 146520224

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnco2)cc1)c1cc(O[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4scnc4C)cc3)N(C(=O)[C@@H](c3nc(C)no3)C(C)C)C2)no1
InChIInChI=1S/C47H53N9O9S/c1-7-35(46(60)55-21-33(57)16-36(55)44(59)51-26(4)30-12-14-31(15-13-30)39-20-48-23-62-39)38-18-40(54-64-38)63-34-17-37(56(22-34)47(61)41(25(2)3)45-52-28(6)53-65-45)43(58)49-19-29-8-10-32(11-9-29)42-27(5)50-24-66-42/h8-15,18,20,23-26,33-37,41,57H,7,16-17,19,21-22H2,1-6H3,(H,49,58)(H,51,59)/t26-,33+,34+,35+,36-,37-,41+/m0/s1
InChIKeyUWHDUJVDSUBRIN-IXEZRUDPSA-N
MW920.06 g/mol
LogP5.89
Rot. Bonds16

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(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-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146520224) has the molecular formula C47H53N9O9S and a molecular weight of 920.06 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(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-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID146520224
Molecular FormulaC47H53N9O9S
Molecular Weight920.06 g/mol
Exact Mass919.37
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnco2)cc1)c1cc(O[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4scnc4C)cc3)N(C(=O)[C@@H](c3nc(C)no3)C(C)C)C2)no1
InChIInChI=1S/C47H53N9O9S/c1-7-35(46(60)55-21-33(57)16-36(55)44(59)51-26(4)30-12-14-31(15-13-30)39-20-48-23-62-39)38-18-40(54-64-38)63-34-17-37(56(22-34)47(61)41(25(2)3)45-52-28(6)53-65-45)43(58)49-19-29-8-10-32(11-9-29)42-27(5)50-24-66-42/h8-15,18,20,23-26,33-37,41,57H,7,16-17,19,21-22H2,1-6H3,(H,49,58)(H,51,59)/t26-,33+,34+,35+,36-,37-,41+/m0/s1
InChIKeyUWHDUJVDSUBRIN-IXEZRUDPSA-N
XLogP5.89
TPSA232.15 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.06
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(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-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146520224) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(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-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(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-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(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(-c2cnco2)cc1)c1cc(O[C@@H]2C[C@@H](C(=O)NCc3ccc(-c4scnc4C)cc3)N(C(=O)[C@@H](c3nc(C)no3)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-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UWHDUJVDSUBRIN-IXEZRUDPSA-N. The full InChI is InChI=1S/C47H53N9O9S/c1-7-35(46(60)55-21-33(57)16-36(55)44(59)51-26(4)30-12-14-31(15-13-30)39-20-48-23-62-39)38-18-40(54-64-38)63-34-17-37(56(22-34)47(61)41(25(2)3)45-52-28(6)53-65-45)43(58)49-19-29-8-10-32(11-9-29)42-27(5)50-24-66-42/h8-15,18,20,23-26,33-37,41,57H,7,16-17,19,21-22H2,1-6H3,(H,49,58)(H,51,59)/t26-,33+,34+,35+,36-,37-,41+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(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-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 920.06 g/mol, XLogP of 5.89, 16 rotatable bonds, 3 hydrogen bond donors, and 15 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-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146520224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).