(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C106H133N15O16S4 — CID 157405385

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 157405385) has the molecular formula C106H133N15O16S4 and a molecular weight of 2001.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• PubChem CID: 157405385
• Molecular Formula: C106H133N15O16S4
• Molecular Weight: 2001.59 g/mol
• Exact Mass: 1999.89
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3snnc3CO)cc2)C(C)C)cn1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1
• InChI: InChI=1S/C30H33N3O4S.C26H33N5O4S.C25H34N4O4S.C25H33N3O4S/c1-18(2)27(33-15-22-6-4-5-7-24(22)29(33)36)30(37)32-16-23(34)14-25(32)26(35)13-10-20-8-11-21(12-9-20)28-19(3)31-17-38-28;1-15(2)24(30-11-17(4)27-14-30)26(35)31-12-20(33)10-22(31)23(34)9-16(3)18-5-7-19(8-6-18)25-21(13-32)28-29-36-25;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-15-22(33-14-26-15)18-9-6-17(7-10-18)8-11-21(31)20-12-19(30)13-28(20)24(32)23(25(3,4)5)27-16(2)29/h4-9,11-12,17-18,23,25,27,34H,10,13-16H2,1-3H3;5-8,11,14-16,20,22,24,32-33H,9-10,12-13H2,1-4H3;7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);6-7,9-10,14,19-20,23,30H,8,11-13H2,1-5H3,(H,27,29)/t23-,25+,27+;16-,20-,22+,24+;14-,19+,20-,22+;19-,20+,23-/m1101/s1
• InChIKey: BNQSDCUOGMRNPA-KFXWSXGZSA-N
• XLogP: 13.33
• TPSA: 423.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.59
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 157405385) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](C)c2ccc(-c3snnc3CO)cc2)C(C)C)cn1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The InChIKey is BNQSDCUOGMRNPA-KFXWSXGZSA-N. The full InChI is InChI=1S/C30H33N3O4S.C26H33N5O4S.C25H34N4O4S.C25H33N3O4S/c1-18(2)27(33-15-22-6-4-5-7-24(22)29(33)36)30(37)32-16-23(34)14-25(32)26(35)13-10-20-8-11-21(12-9-20)28-19(3)31-17-38-28;1-15(2)24(30-11-17(4)27-14-30)26(35)31-12-20(33)10-22(31)23(34)9-16(3)18-5-7-19(8-6-18)25-21(13-32)28-29-36-25;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-15-22(33-14-26-15)18-9-6-17(7-10-18)8-11-21(31)20-12-19(30)13-28(20)24(32)23(25(3,4)5)27-16(2)29/h4-9,11-12,17-18,23,25,27,34H,10,13-16H2,1-3H3;5-8,11,14-16,20,22,24,32-33H,9-10,12-13H2,1-4H3;7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);6-7,9-10,14,19-20,23,30H,8,11-13H2,1-5H3,(H,27,29)/t23-,25+,27+;16-,20-,22+,24+;14-,19+,20-,22+;19-,20+,23-/m1101/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 2001.59 g/mol, XLogP of 13.33, 30 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-[4-(hydroxymethyl)thiadiazol-5-yl]phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-methylimidazol-1-yl)butan-1-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 157405385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).