(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate

C136H151ClF3N15O23S2 — CID 159183197

About (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate (PubChem CID 159183197) has the molecular formula C136H151ClF3N15O23S2 and a molecular weight of 2520.37 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate
• PubChem CID: 159183197
• Molecular Formula: C136H151ClF3N15O23S2
• Molecular Weight: 2520.37 g/mol
• Exact Mass: 2518.02
• IUPAC Name: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate
• SMILES: CCOC(=O)c1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1.COc1ncccc1-c1ccc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cc1.Cc1cccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCc2nc(Cc3c(C)cccc3C)cs2)c1.Cc1ccccc1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccccc2)n1.O=C(NCC1CCN(c2ccncc2C(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
• InChI: InChI=1S/C30H32N2O6.C28H30ClN3O5.C28H33N3O4S.C26H29N3O4S.C24H27F3N4O4/c1-2-38-30(37)24-12-7-6-11-23(24)21-16-14-20(15-17-21)19-31-28(35)26(33)27(34)29(36)32-18-8-13-25(32)22-9-4-3-5-10-22;1-17(18-10-12-19(13-11-18)22-8-4-14-30-27(22)37-2)31-26(35)24(33)25(34)28(36)32-15-5-9-23(32)20-6-3-7-21(29)16-20;1-17-7-4-10-20(13-17)23-11-6-12-31(23)28(35)26(33)25(32)27(34)29-15-24-30-21(16-36-24)14-22-18(2)8-5-9-19(22)3;1-17-8-5-6-11-19(17)14-20-16-34-22(28-20)15-27-25(32)23(30)24(31)26(33)29-13-7-12-21(29)18-9-3-2-4-10-18;25-24(26,27)18-12-28-8-5-19(18)30-9-6-15(7-10-30)11-29-22(34)20(32)21(33)23(35)31-13-16-3-1-2-4-17(16)14-31/h3-7,9-12,14-17,25-27,33-34H,2,8,13,18-19H2,1H3,(H,31,35);3-4,6-8,10-14,16-17,23-25,33-34H,5,9,15H2,1-2H3,(H,31,35);4-5,7-10,13,16,23,25-26,32-33H,6,11-12,14-15H2,1-3H3,(H,29,34);2-6,8-11,16,21,23-24,30-31H,7,12-15H2,1H3,(H,27,32);1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34)/t25-,26-,27-;17-,23-,24-,25-;23?,25-,26-;21?,23-,24-;20-,21-/m11111/s1
• InChIKey: KNDUGKVSWBXAOR-NEGPKKBVSA-N
• XLogP: 14.71
• TPSA: 539.68 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2520.37
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate?

The IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate (CID 159183197) is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate.

What is the SMILES notation for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate?

The canonical SMILES for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate is CCOC(=O)c1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1.COc1ncccc1-c1ccc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cc1.Cc1cccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCc2nc(Cc3c(C)cccc3C)cs2)c1.Cc1ccccc1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccccc2)n1.O=C(NCC1CCN(c2ccncc2C(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.

What is the InChIKey of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate?

The InChIKey is KNDUGKVSWBXAOR-NEGPKKBVSA-N. The full InChI is InChI=1S/C30H32N2O6.C28H30ClN3O5.C28H33N3O4S.C26H29N3O4S.C24H27F3N4O4/c1-2-38-30(37)24-12-7-6-11-23(24)21-16-14-20(15-17-21)19-31-28(35)26(33)27(34)29(36)32-18-8-13-25(32)22-9-4-3-5-10-22;1-17(18-10-12-19(13-11-18)22-8-4-14-30-27(22)37-2)31-26(35)24(33)25(34)28(36)32-15-5-9-23(32)20-6-3-7-21(29)16-20;1-17-7-4-10-20(13-17)23-11-6-12-31(23)28(35)26(33)25(32)27(34)29-15-24-30-21(16-36-24)14-22-18(2)8-5-9-19(22)3;1-17-8-5-6-11-19(17)14-20-16-34-22(28-20)15-27-25(32)23(30)24(31)26(33)29-13-7-12-21(29)18-9-3-2-4-10-18;25-24(26,27)18-12-28-8-5-19(18)30-9-6-15(7-10-30)11-29-22(34)20(32)21(33)23(35)31-13-16-3-1-2-4-17(16)14-31/h3-7,9-12,14-17,25-27,33-34H,2,8,13,18-19H2,1H3,(H,31,35);3-4,6-8,10-14,16-17,23-25,33-34H,5,9,15H2,1-2H3,(H,31,35);4-5,7-10,13,16,23,25-26,32-33H,6,11-12,14-15H2,1-3H3,(H,29,34);2-6,8-11,16,21,23-24,30-31H,7,12-15H2,1H3,(H,27,32);1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34)/t25-,26-,27-;17-,23-,24-,25-;23?,25-,26-;21?,23-,24-;20-,21-/m11111/s1.

What are the key properties of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate?

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate has a molecular weight of 2520.37 g/mol, XLogP of 14.71, 39 rotatable bonds, 15 hydrogen bond donors, and 30 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-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;(2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-[2-(3-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 159183197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).