(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide

C128H136Cl2N18O21S2 — CID 161161236

About (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 161161236) has the molecular formula C128H136Cl2N18O21S2 and a molecular weight of 2397.64 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 161161236
• Molecular Formula: C128H136Cl2N18O21S2
• Molecular Weight: 2397.64 g/mol
• Exact Mass: 2394.89
• IUPAC Name: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
• SMILES: CCOc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)nc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@](C)(O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(-n2cccn2)cc1.Cc1cccc(C)c1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)n1.Cc1nc2ccccc2n1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1
• InChI: InChI=1S/C28H30ClN3O5.C26H26N4O4S.C25H27ClN4O4.C25H27N3O4S.C24H26N4O4/c1-2-37-24-11-4-3-9-22(24)19-12-13-21(30-16-19)17-31-27(35)25(33)26(34)28(36)32-14-6-10-23(32)18-7-5-8-20(29)15-18;1-16-28-21-8-4-5-9-22(21)30(16)12-17-10-20(35-15-17)11-27-25(33)23(31)24(32)26(34)29-13-18-6-2-3-7-19(18)14-29;1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18;1-15-6-5-7-16(2)20(15)10-19-14-33-21(27-19)11-26-24(31)22(29)23(30)25(32)28-12-17-8-3-4-9-18(17)13-28;1-16(17-8-10-20(11-9-17)28-13-5-12-25-28)26-23(31)24(2,32)21(29)22(30)27-14-18-6-3-4-7-19(18)15-27/h3-5,7-9,11-13,15-16,23,25-26,33-34H,2,6,10,14,17H2,1H3,(H,31,35);2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33);2,4-6,8-12,14-16,21-23,31-32H,3,7,13H2,1H3,(H,28,33);3-9,14,22-23,29-30H,10-13H2,1-2H3,(H,26,31);3-13,16,21,29,32H,14-15H2,1-2H3,(H,26,31)/t23-,25-,26-;23-,24-;16-,21-,22-,23-;22-,23-;16-,21+,24-/m11111/s1
• InChIKey: UPYKQJXFPSSRBU-AMPUUHKUSA-N
• XLogP: 12.56
• TPSA: 537.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2397.64
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide (CID 161161236) is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide is CCOc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)nc1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1.C[C@@H](NC(=O)[C@](C)(O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(-n2cccn2)cc1.Cc1cccc(C)c1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)n1.Cc1nc2ccccc2n1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1.

What is the InChIKey of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is UPYKQJXFPSSRBU-AMPUUHKUSA-N. The full InChI is InChI=1S/C28H30ClN3O5.C26H26N4O4S.C25H27ClN4O4.C25H27N3O4S.C24H26N4O4/c1-2-37-24-11-4-3-9-22(24)19-12-13-21(30-16-19)17-31-27(35)25(33)26(34)28(36)32-14-6-10-23(32)18-7-5-8-20(29)15-18;1-16-28-21-8-4-5-9-22(21)30(16)12-17-10-20(35-15-17)11-27-25(33)23(31)24(32)26(34)29-13-18-6-2-3-7-19(18)14-29;1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18;1-15-6-5-7-16(2)20(15)10-19-14-33-21(27-19)11-26-24(31)22(29)23(30)25(32)28-12-17-8-3-4-9-18(17)13-28;1-16(17-8-10-20(11-9-17)28-13-5-12-25-28)26-23(31)24(2,32)21(29)22(30)27-14-18-6-3-4-7-19(18)15-27/h3-5,7-9,11-13,15-16,23,25-26,33-34H,2,6,10,14,17H2,1H3,(H,31,35);2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33);2,4-6,8-12,14-16,21-23,31-32H,3,7,13H2,1H3,(H,28,33);3-9,14,22-23,29-30H,10-13H2,1-2H3,(H,26,31);3-13,16,21,29,32H,14-15H2,1-2H3,(H,26,31)/t23-,25-,26-;23-,24-;16-,21-,22-,23-;22-,23-;16-,21+,24-/m11111/s1.

What are the key properties of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 2397.64 g/mol, XLogP of 12.56, 36 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[5-(2-ethoxyphenyl)-2-pyridinyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-2-methyl-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 161161236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).