(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C102H120N12O16S4 — CID 161083376

About (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 161083376) has the molecular formula C102H120N12O16S4 and a molecular weight of 1898.42 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• PubChem CID: 161083376
• Molecular Formula: C102H120N12O16S4
• Molecular Weight: 1898.42 g/mol
• Exact Mass: 1896.78
• IUPAC Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
• SMILES: CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H](C)c1ccc(-c2cncs2)cc1)c1cc(C)no1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3cncs3)cc2)C(C)(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3cncs3)cc2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)C)on1
• InChI: InChI=1S/2C26H31N3O4S.2C25H29N3O4S/c1-16-11-22(33-28-16)24(26(2,3)4)25(32)29-14-19(30)12-20(29)21(31)10-7-17-5-8-18(9-6-17)23-13-27-15-34-23;1-15(2)25(23-10-17(4)28-33-23)26(32)29-13-20(30)11-21(29)22(31)9-16(3)18-5-7-19(8-6-18)24-12-27-14-34-24;1-15(2)24(22-10-16(3)27-32-22)25(31)28-13-19(29)11-20(28)21(30)9-6-17-4-7-18(8-5-17)23-12-26-14-33-23;1-4-20(23-10-16(3)27-32-23)25(31)28-13-19(29)11-21(28)22(30)9-15(2)17-5-7-18(8-6-17)24-12-26-14-33-24/h5-6,8-9,11,13,15,19-20,24,30H,7,10,12,14H2,1-4H3;5-8,10,12,14-16,20-21,25,30H,9,11,13H2,1-4H3;4-5,7-8,10,12,14-15,19-20,24,29H,6,9,11,13H2,1-3H3;5-8,10,12,14-15,19-21,29H,4,9,11,13H2,1-3H3/t19-,20+,24-;16-,20-,21+,25-;19-,20+,24-;15-,19-,20-,21+/m1111/s1
• InChIKey: UGESNQJWRQTSBO-VZJFCEPGSA-N
• XLogP: 17.31
• TPSA: 386.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.42
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 161083376) is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

What is the SMILES notation for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H](C)c1ccc(-c2cncs2)cc1)c1cc(C)no1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3cncs3)cc2)C(C)(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3cncs3)cc2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)C)on1.

What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

The InChIKey is UGESNQJWRQTSBO-VZJFCEPGSA-N. The full InChI is InChI=1S/2C26H31N3O4S.2C25H29N3O4S/c1-16-11-22(33-28-16)24(26(2,3)4)25(32)29-14-19(30)12-20(29)21(31)10-7-17-5-8-18(9-6-17)23-13-27-15-34-23;1-15(2)25(23-10-17(4)28-33-23)26(32)29-13-20(30)11-21(29)22(31)9-16(3)18-5-7-19(8-6-18)24-12-27-14-34-24;1-15(2)24(22-10-16(3)27-32-22)25(31)28-13-19(29)11-20(28)21(30)9-6-17-4-7-18(8-5-17)23-12-26-14-33-23;1-4-20(23-10-16(3)27-32-23)25(31)28-13-19(29)11-21(28)22(30)9-15(2)17-5-7-18(8-6-17)24-12-26-14-33-24/h5-6,8-9,11,13,15,19-20,24,30H,7,10,12,14H2,1-4H3;5-8,10,12,14-16,20-21,25,30H,9,11,13H2,1-4H3;4-5,7-8,10,12,14-15,19-20,24,29H,6,9,11,13H2,1-3H3;5-8,10,12,14-15,19-21,29H,4,9,11,13H2,1-3H3/t19-,20+,24-;16-,20-,21+,25-;19-,20+,24-;15-,19-,20-,21+/m1111/s1.

What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?

(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 1898.42 g/mol, XLogP of 17.31, 31 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one;(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 161083376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).