(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide

C154H174ClF7N22O26 — CID 161397178

IUPAC(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCCC1(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CCN(c2ccccc2C#N)CC1.COc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)CC1.N#Cc1ccc(F)cc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.N#Cc1ccc(N2CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3Cc4ccccc4C3)CC2)cc1F.O=C(NCC1CCN(c2ccccc2OC(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C27H30ClFN4O4.C27H32N4O4.C25H28F3N3O5.2C25H27FN4O4.C25H30FN3O5/c28-20-4-1-3-18(13-20)23-5-2-10-33(23)27(37)25(35)24(34)26(36)31-16-17-8-11-32(12-9-17)22-7-6-21(29)14-19(22)15-30;1-2-27(11-13-30(14-12-27)22-10-6-5-7-19(22)15-28)18-29-25(34)23(32)24(33)26(35)31-16-20-8-3-4-9-21(20)17-31;26-25(27,28)36-20-8-4-3-7-19(20)30-11-9-16(10-12-30)13-29-23(34)21(32)22(33)24(35)31-14-17-5-1-2-6-18(17)15-31;26-21-11-20(6-5-17(21)12-27)29-9-7-16(8-10-29)13-28-24(33)22(31)23(32)25(34)30-14-18-3-1-2-4-19(18)15-30;26-20-6-5-17(12-27)21(11-20)29-9-7-16(8-10-29)13-28-24(33)22(31)23(32)25(34)30-14-18-3-1-2-4-19(18)15-30;1-34-21-12-19(26)6-7-20(21)28-10-8-16(9-11-28)13-27-24(32)22(30)23(31)25(33)29-14-17-4-2-3-5-18(17)15-29/h1,3-4,6-7,13-14,17,23-25,34-35H,2,5,8-12,16H2,(H,31,36);3-10,23-24,32-33H,2,11-14,16-18H2,1H3,(H,29,34);1-8,16,21-22,32-33H,9-15H2,(H,29,34);2*1-6,11,16,22-23,31-32H,7-10,13-15H2,(H,28,33);2-7,12,16,22-23,30-31H,8-11,13-15H2,1H3,(H,27,32)/t23-,24-,25-;23-,24-;21-,22-;3*22-,23-/m111111/s1
InChIKeyVTTHNTPPSKXANM-KXPAVPEOSA-N
MW2917.65 g/mol
LogP10.91
Rot. Bonds40

About (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 161397178) has the molecular formula C154H174ClF7N22O26 and a molecular weight of 2917.65 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID161397178
Molecular FormulaC154H174ClF7N22O26
Molecular Weight2917.65 g/mol
Exact Mass2915.25
IUPAC Name(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCCC1(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CCN(c2ccccc2C#N)CC1.COc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)CC1.N#Cc1ccc(F)cc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.N#Cc1ccc(N2CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3Cc4ccccc4C3)CC2)cc1F.O=C(NCC1CCN(c2ccccc2OC(F)(F)F)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C27H30ClFN4O4.C27H32N4O4.C25H28F3N3O5.2C25H27FN4O4.C25H30FN3O5/c28-20-4-1-3-18(13-20)23-5-2-10-33(23)27(37)25(35)24(34)26(36)31-16-17-8-11-32(12-9-17)22-7-6-21(29)14-19(22)15-30;1-2-27(11-13-30(14-12-27)22-10-6-5-7-19(22)15-28)18-29-25(34)23(32)24(33)26(35)31-16-20-8-3-4-9-21(20)17-31;26-25(27,28)36-20-8-4-3-7-19(20)30-11-9-16(10-12-30)13-29-23(34)21(32)22(33)24(35)31-14-17-5-1-2-6-18(17)15-31;26-21-11-20(6-5-17(21)12-27)29-9-7-16(8-10-29)13-28-24(33)22(31)23(32)25(34)30-14-18-3-1-2-4-19(18)15-30;26-20-6-5-17(12-27)21(11-20)29-9-7-16(8-10-29)13-28-24(33)22(31)23(32)25(34)30-14-18-3-1-2-4-19(18)15-30;1-34-21-12-19(26)6-7-20(21)28-10-8-16(9-11-28)13-27-24(32)22(30)23(31)25(33)29-14-17-4-2-3-5-18(17)15-29/h1,3-4,6-7,13-14,17,23-25,34-35H,2,5,8-12,16H2,(H,31,36);3-10,23-24,32-33H,2,11-14,16-18H2,1H3,(H,29,34);1-8,16,21-22,32-33H,9-15H2,(H,29,34);2*1-6,11,16,22-23,31-32H,7-10,13-15H2,(H,28,33);2-7,12,16,22-23,30-31H,8-11,13-15H2,1H3,(H,27,32)/t23-,24-,25-;23-,24-;21-,22-;3*22-,23-/m111111/s1
InChIKeyVTTHNTPPSKXANM-KXPAVPEOSA-N
XLogP10.91
TPSA672.28 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds40
Heavy Atoms210
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002917.65
LogP ≤ 510.91
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Analyze (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide (CID 161397178) is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide is CCC1(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CCN(c2ccccc2C#N)CC1.COc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)CC1.N#Cc1ccc(F)cc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.N#Cc1ccc(N2CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3Cc4ccccc4C3)CC2)cc1F.O=C(NCC1CCN(c2ccccc2OC(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]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is VTTHNTPPSKXANM-KXPAVPEOSA-N. The full InChI is InChI=1S/C27H30ClFN4O4.C27H32N4O4.C25H28F3N3O5.2C25H27FN4O4.C25H30FN3O5/c28-20-4-1-3-18(13-20)23-5-2-10-33(23)27(37)25(35)24(34)26(36)31-16-17-8-11-32(12-9-17)22-7-6-21(29)14-19(22)15-30;1-2-27(11-13-30(14-12-27)22-10-6-5-7-19(22)15-28)18-29-25(34)23(32)24(33)26(35)31-16-20-8-3-4-9-21(20)17-31;26-25(27,28)36-20-8-4-3-7-19(20)30-11-9-16(10-12-30)13-29-23(34)21(32)22(33)24(35)31-14-17-5-1-2-6-18(17)15-31;26-21-11-20(6-5-17(21)12-27)29-9-7-16(8-10-29)13-28-24(33)22(31)23(32)25(34)30-14-18-3-1-2-4-19(18)15-30;26-20-6-5-17(12-27)21(11-20)29-9-7-16(8-10-29)13-28-24(33)22(31)23(32)25(34)30-14-18-3-1-2-4-19(18)15-30;1-34-21-12-19(26)6-7-20(21)28-10-8-16(9-11-28)13-27-24(32)22(30)23(31)25(33)29-14-17-4-2-3-5-18(17)15-29/h1,3-4,6-7,13-14,17,23-25,34-35H,2,5,8-12,16H2,(H,31,36);3-10,23-24,32-33H,2,11-14,16-18H2,1H3,(H,29,34);1-8,16,21-22,32-33H,9-15H2,(H,29,34);2*1-6,11,16,22-23,31-32H,7-10,13-15H2,(H,28,33);2-7,12,16,22-23,30-31H,8-11,13-15H2,1H3,(H,27,32)/t23-,24-,25-;23-,24-;21-,22-;3*22-,23-/m111111/s1.
What are the key properties of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 2917.65 g/mol, XLogP of 10.91, 40 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]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-5-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(4-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyanophenyl)-4-ethylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-(4-fluoro-2-methoxyphenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 161397178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).