(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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate

C162H165ClF3N17O27S4 — CID 159910506

IUPAC(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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate
SMILESCCOC(=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.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(-c2ccsc2)cc1.O=C(NCC1CCN(c2ccncc2C(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2sccc2-c2ccncc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.O=C(NCc1ccc(-c2sccc2-c2nccs2)cc1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C30H29N3O4S.C30H32N2O6.C28H30ClN3O5.C26H23N3O4S2.C24H27F3N4O4.C24H24N2O4S/c34-26(27(35)30(37)33-17-4-7-25(33)22-5-2-1-3-6-22)29(36)32-19-20-8-10-23(11-9-20)28-24(14-18-38-28)21-12-15-31-16-13-21;1-2-38-30(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;30-21(22(31)26(33)29-14-18-3-1-2-4-19(18)15-29)24(32)28-13-16-5-7-17(8-6-16)23-20(9-11-34-23)25-27-10-12-35-25;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;1-15(16-6-8-17(9-7-16)20-10-11-31-14-20)25-23(29)21(27)22(28)24(30)26-12-18-4-2-3-5-19(18)13-26/h1-3,5-6,8-16,18,25-27,34-35H,4,7,17,19H2,(H,32,36);3-7,9-12,14-17,25-27,33-34H,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);1-12,21-22,30-31H,13-15H2,(H,28,32);1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34);2-11,14-15,21-22,27-28H,12-13H2,1H3,(H,25,29)/t2*25-,26-,27-;17-,23-,24-,25-;21-,22-;20-,21-;15-,21-,22-/m111111/s1
InChIKeyNXCXTCYVZSWUED-CRLAZVCJSA-N
MW3002.91 g/mol
LogP19.06
Rot. Bonds44

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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate (PubChem CID 159910506) has the molecular formula C162H165ClF3N17O27S4 and a molecular weight of 3002.91 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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate
PubChem CID159910506
Molecular FormulaC162H165ClF3N17O27S4
Molecular Weight3002.91 g/mol
Exact Mass3000.06
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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate
SMILESCCOC(=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.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(-c2ccsc2)cc1.O=C(NCC1CCN(c2ccncc2C(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2sccc2-c2ccncc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.O=C(NCc1ccc(-c2sccc2-c2nccs2)cc1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C30H29N3O4S.C30H32N2O6.C28H30ClN3O5.C26H23N3O4S2.C24H27F3N4O4.C24H24N2O4S/c34-26(27(35)30(37)33-17-4-7-25(33)22-5-2-1-3-6-22)29(36)32-19-20-8-10-23(11-9-20)28-24(14-18-38-28)21-12-15-31-16-13-21;1-2-38-30(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;30-21(22(31)26(33)29-14-18-3-1-2-4-19(18)15-29)24(32)28-13-16-5-7-17(8-6-16)23-20(9-11-34-23)25-27-10-12-35-25;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;1-15(16-6-8-17(9-7-16)20-10-11-31-14-20)25-23(29)21(27)22(28)24(30)26-12-18-4-2-3-5-19(18)13-26/h1-3,5-6,8-16,18,25-27,34-35H,4,7,17,19H2,(H,32,36);3-7,9-12,14-17,25-27,33-34H,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);1-12,21-22,30-31H,13-15H2,(H,28,32);1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34);2-11,14-15,21-22,27-28H,12-13H2,1H3,(H,25,29)/t2*25-,26-,27-;17-,23-,24-,25-;21-,22-;20-,21-;15-,21-,22-/m111111/s1
InChIKeyNXCXTCYVZSWUED-CRLAZVCJSA-N
XLogP19.06
TPSA629.55 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003002.91
LogP ≤ 519.06
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Analyze (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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate (CID 159910506) 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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;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.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(-c2ccsc2)cc1.O=C(NCC1CCN(c2ccncc2C(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2sccc2-c2ccncc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.O=C(NCc1ccc(-c2sccc2-c2nccs2)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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;ethyl 2-[4-[[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoyl]amino]methyl]phenyl]benzoate?
The InChIKey is NXCXTCYVZSWUED-CRLAZVCJSA-N. The full InChI is InChI=1S/C30H29N3O4S.C30H32N2O6.C28H30ClN3O5.C26H23N3O4S2.C24H27F3N4O4.C24H24N2O4S/c34-26(27(35)30(37)33-17-4-7-25(33)22-5-2-1-3-6-22)29(36)32-19-20-8-10-23(11-9-20)28-24(14-18-38-28)21-12-15-31-16-13-21;1-2-38-30(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;30-21(22(31)26(33)29-14-18-3-1-2-4-19(18)15-29)24(32)28-13-16-5-7-17(8-6-16)23-20(9-11-34-23)25-27-10-12-35-25;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;1-15(16-6-8-17(9-7-16)20-10-11-31-14-20)25-23(29)21(27)22(28)24(30)26-12-18-4-2-3-5-19(18)13-26/h1-3,5-6,8-16,18,25-27,34-35H,4,7,17,19H2,(H,32,36);3-7,9-12,14-17,25-27,33-34H,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);1-12,21-22,30-31H,13-15H2,(H,28,32);1-5,8,12,15,20-21,32-33H,6-7,9-11,13-14H2,(H,29,34);2-11,14-15,21-22,27-28H,12-13H2,1H3,(H,25,29)/t2*25-,26-,27-;17-,23-,24-,25-;21-,22-;20-,21-;15-,21-,22-/m111111/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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;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 3002.91 g/mol, XLogP of 19.06, 44 rotatable bonds, 18 hydrogen bond donors, and 36 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-[[4-[3-(1,3-thiazol-2-yl)thiophen-2-yl]phenyl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-thiophen-3-ylphenyl)ethyl]butanamide;(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-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide;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 159910506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).