(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione

C82H114N8O13S3 — CID 159707616

About (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione

(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione (PubChem CID 159707616) has the molecular formula C82H114N8O13S3 and a molecular weight of 1516.06 g/mol. Its IUPAC name is (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione
• PubChem CID: 159707616
• Molecular Formula: C82H114N8O13S3
• Molecular Weight: 1516.06 g/mol
• Exact Mass: 1514.77
• IUPAC Name: (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione
• SMILES: CCCC(=O)C[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CCCC(=O)O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
• InChI: InChI=1S/C28H38N2O4S.C27H37N3O4S.C23H31N3O3S.C4H8O2/c1-6-7-21(31)14-23(28(3,4)5)27(34)30-16-22(32)15-24(30)25(33)13-10-19-8-11-20(12-9-19)26-18(2)29-17-35-26;1-17-25(35-16-29-17)19-8-5-18(6-9-19)7-10-24(33)23-14-21(32)15-30(23)26(34)22(27(2,3)4)13-20(31)11-12-28;1-14-20(30-13-25-14)16-8-5-15(6-9-16)7-10-19(28)18-11-17(27)12-26(18)22(29)21(24)23(2,3)4;1-2-3-4(5)6/h8-9,11-12,17,22-24,32H,6-7,10,13-16H2,1-5H3;5-6,8-9,16,21-23,32H,7,10-15,28H2,1-4H3;5-6,8-9,13,17-18,21,27H,7,10-12,24H2,1-4H3;2-3H2,1H3,(H,5,6)/t22-,23-,24+;21-,22-,23+;17-,18+,21-;/m111./s1
• InChIKey: MYKOPYGTDJRPDF-GRMHGFEHSA-N
• XLogP: 12.38
• TPSA: 334.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1516.06
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione?

The IUPAC name of (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione (CID 159707616) is (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione.

What is the SMILES notation for (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione?

The canonical SMILES for (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione is CCCC(=O)C[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CCCC(=O)O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.

What is the InChIKey of (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione?

The InChIKey is MYKOPYGTDJRPDF-GRMHGFEHSA-N. The full InChI is InChI=1S/C28H38N2O4S.C27H37N3O4S.C23H31N3O3S.C4H8O2/c1-6-7-21(31)14-23(28(3,4)5)27(34)30-16-22(32)15-24(30)25(33)13-10-19-8-11-20(12-9-19)26-18(2)29-17-35-26;1-17-25(35-16-29-17)19-8-5-18(6-9-19)7-10-24(33)23-14-21(32)15-30(23)26(34)22(27(2,3)4)13-20(31)11-12-28;1-14-20(30-13-25-14)16-8-5-15(6-9-16)7-10-19(28)18-11-17(27)12-26(18)22(29)21(24)23(2,3)4;1-2-3-4(5)6/h8-9,11-12,17,22-24,32H,6-7,10,13-16H2,1-5H3;5-6,8-9,16,21-23,32H,7,10-15,28H2,1-4H3;5-6,8-9,13,17-18,21,27H,7,10-12,24H2,1-4H3;2-3H2,1H3,(H,5,6)/t22-,23-,24+;21-,22-,23+;17-,18+,21-;/m111./s1.

What are the key properties of (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione?

(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione has a molecular weight of 1516.06 g/mol, XLogP of 12.38, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione is sourced from PubChem (CID 159707616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).