(2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide

C161H165Cl3F2N20O25S3 — CID 159435073

IUPAC(2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide
SMILESCC(C)COc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(-c2ccsc2C#N)cc1.N#Cc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cc1.O=C(NCC1CCN(c2ncnc3ccsc23)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2ccccc2Cl)cn1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.O=C(NCc1ccc(-c2sccc2-c2ccncc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIInChI=1S/C30H29N3O4S.C28H25ClFN3O4.C28H36FN3O5.C26H25Cl2N3O4.C25H23N3O4S.C24H27N5O4S/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;29-21-4-1-3-19(13-21)24-5-2-12-33(24)28(37)26(35)25(34)27(36)32-16-17-6-8-18(9-7-17)23-11-10-22(30)14-20(23)15-31;1-18(2)17-37-24-13-22(29)7-8-23(24)31-11-9-19(10-12-31)14-30-27(35)25(33)26(34)28(36)32-15-20-5-3-4-6-21(20)16-32;27-18-6-3-5-16(13-18)22-9-4-12-31(22)26(35)24(33)23(32)25(34)30-15-19-11-10-17(14-29-19)20-7-1-2-8-21(20)28;1-15(16-6-8-17(9-7-16)20-10-11-33-21(20)12-26)27-24(31)22(29)23(30)25(32)28-13-18-4-2-3-5-19(18)14-28;30-19(20(31)24(33)29-12-16-3-1-2-4-17(16)13-29)23(32)25-11-15-5-8-28(9-6-15)22-21-18(7-10-34-21)26-14-27-22/h1-3,5-6,8-16,18,25-27,34-35H,4,7,17,19H2,(H,32,36);1,3-4,6-11,13-14,24-26,34-35H,2,5,12,16H2,(H,32,36);3-8,13,18-19,25-26,33-34H,9-12,14-17H2,1-2H3,(H,30,35);1-3,5-8,10-11,13-14,22-24,32-33H,4,9,12,15H2,(H,30,34);2-11,15,22-23,29-30H,13-14H2,1H3,(H,27,31);1-4,7,10,14-15,19-20,30-31H,5-6,8-9,11-13H2,(H,25,32)/t25-,26-,27-;24-,25-,26-;25-,26-;22?,23-,24-;15-,22-,23-;19-,20-/m111111/s1
InChIKeyLRMBHYHWRSCXCT-DALNKUGMSA-N
MW3020.76 g/mol
LogP18.13
Rot. Bonds43

About (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide

(2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide (PubChem CID 159435073) has the molecular formula C161H165Cl3F2N20O25S3 and a molecular weight of 3020.76 g/mol. Its IUPAC name is (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide
PubChem CID159435073
Molecular FormulaC161H165Cl3F2N20O25S3
Molecular Weight3020.76 g/mol
Exact Mass3017.05
IUPAC Name(2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide
SMILESCC(C)COc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(-c2ccsc2C#N)cc1.N#Cc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cc1.O=C(NCC1CCN(c2ncnc3ccsc23)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2ccccc2Cl)cn1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.O=C(NCc1ccc(-c2sccc2-c2ccncc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIInChI=1S/C30H29N3O4S.C28H25ClFN3O4.C28H36FN3O5.C26H25Cl2N3O4.C25H23N3O4S.C24H27N5O4S/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;29-21-4-1-3-19(13-21)24-5-2-12-33(24)28(37)26(35)25(34)27(36)32-16-17-6-8-18(9-7-17)23-11-10-22(30)14-20(23)15-31;1-18(2)17-37-24-13-22(29)7-8-23(24)31-11-9-19(10-12-31)14-30-27(35)25(33)26(34)28(36)32-15-20-5-3-4-6-21(20)16-32;27-18-6-3-5-16(13-18)22-9-4-12-31(22)26(35)24(33)23(32)25(34)30-15-19-11-10-17(14-29-19)20-7-1-2-8-21(20)28;1-15(16-6-8-17(9-7-16)20-10-11-33-21(20)12-26)27-24(31)22(29)23(30)25(32)28-13-18-4-2-3-5-19(18)14-28;30-19(20(31)24(33)29-12-16-3-1-2-4-17(16)13-29)23(32)25-11-15-5-8-28(9-6-15)22-21-18(7-10-34-21)26-14-27-22/h1-3,5-6,8-16,18,25-27,34-35H,4,7,17,19H2,(H,32,36);1,3-4,6-11,13-14,24-26,34-35H,2,5,12,16H2,(H,32,36);3-8,13,18-19,25-26,33-34H,9-12,14-17H2,1-2H3,(H,30,35);1-3,5-8,10-11,13-14,22-24,32-33H,4,9,12,15H2,(H,30,34);2-11,15,22-23,29-30H,13-14H2,1H3,(H,27,31);1-4,7,10,14-15,19-20,30-31H,5-6,8-9,11-13H2,(H,25,32)/t25-,26-,27-;24-,25-,26-;25-,26-;22?,23-,24-;15-,22-,23-;19-,20-/m111111/s1
InChIKeyLRMBHYHWRSCXCT-DALNKUGMSA-N
XLogP18.13
TPSA654.07 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds43
Heavy Atoms214
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003020.76
LogP ≤ 518.13
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Analyze (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide?
The IUPAC name of (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide (CID 159435073) is (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide.
What is the SMILES notation for (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide?
The canonical SMILES for (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide is CC(C)COc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1)c1ccc(-c2ccsc2C#N)cc1.N#Cc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cc1.O=C(NCC1CCN(c2ncnc3ccsc23)CC1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(-c2ccccc2Cl)cn1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.O=C(NCc1ccc(-c2sccc2-c2ccncc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide?
The InChIKey is LRMBHYHWRSCXCT-DALNKUGMSA-N. The full InChI is InChI=1S/C30H29N3O4S.C28H25ClFN3O4.C28H36FN3O5.C26H25Cl2N3O4.C25H23N3O4S.C24H27N5O4S/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;29-21-4-1-3-19(13-21)24-5-2-12-33(24)28(37)26(35)25(34)27(36)32-16-17-6-8-18(9-7-17)23-11-10-22(30)14-20(23)15-31;1-18(2)17-37-24-13-22(29)7-8-23(24)31-11-9-19(10-12-31)14-30-27(35)25(33)26(34)28(36)32-15-20-5-3-4-6-21(20)16-32;27-18-6-3-5-16(13-18)22-9-4-12-31(22)26(35)24(33)23(32)25(34)30-15-19-11-10-17(14-29-19)20-7-1-2-8-21(20)28;1-15(16-6-8-17(9-7-16)20-10-11-33-21(20)12-26)27-24(31)22(29)23(30)25(32)28-13-18-4-2-3-5-19(18)14-28;30-19(20(31)24(33)29-12-16-3-1-2-4-17(16)13-29)23(32)25-11-15-5-8-28(9-6-15)22-21-18(7-10-34-21)26-14-27-22/h1-3,5-6,8-16,18,25-27,34-35H,4,7,17,19H2,(H,32,36);1,3-4,6-11,13-14,24-26,34-35H,2,5,12,16H2,(H,32,36);3-8,13,18-19,25-26,33-34H,9-12,14-17H2,1-2H3,(H,30,35);1-3,5-8,10-11,13-14,22-24,32-33H,4,9,12,15H2,(H,30,34);2-11,15,22-23,29-30H,13-14H2,1H3,(H,27,31);1-4,7,10,14-15,19-20,30-31H,5-6,8-9,11-13H2,(H,25,32)/t25-,26-,27-;24-,25-,26-;25-,26-;22?,23-,24-;15-,22-,23-;19-,20-/m111111/s1.
What are the key properties of (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide?
(2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide has a molecular weight of 3020.76 g/mol, XLogP of 18.13, 43 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[5-(2-chlorophenyl)-2-pyridinyl]methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-cyano-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-(2-cyanothiophen-3-yl)phenyl]ethyl]-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[1-[4-fluoro-2-(2-methylpropoxy)phenyl]piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 159435073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).