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

C77H92N10O12S3 — CID 160795173

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

(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one (PubChem CID 160795173) has the molecular formula C77H92N10O12S3 and a molecular weight of 1445.84 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one
• PubChem CID: 160795173
• Molecular Formula: C77H92N10O12S3
• Molecular Weight: 1445.84 g/mol
• Exact Mass: 1444.61
• IUPAC Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2,4-thiadiazol-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(-c2ocnc2C)cc1)c1cc(C)no1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)C)no1.Cc1nsc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)C)n1
• InChI: InChI=1S/C26H31N3O5.C26H31N3O4S.C25H30N4O3S2/c1-5-21(24-11-16(3)28-34-24)26(32)29-13-20(30)12-22(29)23(31)10-15(2)18-6-8-19(9-7-18)25-17(4)27-14-33-25;1-15(2)24(21-11-16(3)33-28-21)26(32)29-13-20(30)12-22(29)23(31)10-7-18-5-8-19(9-6-18)25-17(4)27-14-34-25;1-14(2)22(24-27-16(4)28-34-24)25(32)29-12-19(30)11-20(29)21(31)10-7-17-5-8-18(9-6-17)23-15(3)26-13-33-23/h6-9,11,14-15,20-22,30H,5,10,12-13H2,1-4H3;5-6,8-9,11,14-15,20,22,24,30H,7,10,12-13H2,1-4H3;5-6,8-9,13-14,19-20,22,30H,7,10-12H2,1-4H3/t15-,20-,21-,22+;20-,22+,24-;19-,20+,22-/m111/s1
• InChIKey: SCIQHKTWZFVMIO-URNCCSLUSA-N
• XLogP: 12.66
• TPSA: 302.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.84
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one (CID 160795173) is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one.

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

The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2,4-thiadiazol-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(-c2ocnc2C)cc1)c1cc(C)no1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)C)no1.Cc1nsc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)C)n1.

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

The InChIKey is SCIQHKTWZFVMIO-URNCCSLUSA-N. The full InChI is InChI=1S/C26H31N3O5.C26H31N3O4S.C25H30N4O3S2/c1-5-21(24-11-16(3)28-34-24)26(32)29-13-20(30)12-22(29)23(31)10-15(2)18-6-8-19(9-7-18)25-17(4)27-14-33-25;1-15(2)24(21-11-16(3)33-28-21)26(32)29-13-20(30)12-22(29)23(31)10-7-18-5-8-19(9-6-18)25-17(4)27-14-34-25;1-14(2)22(24-27-16(4)28-34-24)25(32)29-12-19(30)11-20(29)21(31)10-7-17-5-8-18(9-6-17)23-15(3)26-13-33-23/h6-9,11,14-15,20-22,30H,5,10,12-13H2,1-4H3;5-6,8-9,11,14-15,20,22,24,30H,7,10,12-13H2,1-4H3;5-6,8-9,13-14,19-20,22,30H,7,10-12H2,1-4H3/t15-,20-,21-,22+;20-,22+,24-;19-,20+,22-/m111/s1.

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

(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one has a molecular weight of 1445.84 g/mol, XLogP of 12.66, 24 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-oxazol-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-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(5-methyl-1,2-oxazol-3-yl)butan-1-one;(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one is sourced from PubChem (CID 160795173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).