(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid

C312H292Cl4F10N30O30 — CID 158632926

IUPAC(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccccc5)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(Cl)c(Cl)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(Cl)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(F)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(F)cc4F)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(C(C)(C)C)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(Cl)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(F)c4)cn3)cc2)C(=O)O)cc1
InChIInChI=1S/C36H33N3O3.C34H37N3O3.2C31H28F3N3O3.C30H27Cl2N3O3.2C30H28ClN3O3.C30H27F2N3O3.2C30H28FN3O3/c1-36(2,3)31-19-17-29(18-20-31)34(40)39-32(35(41)42)21-24-9-11-28(12-10-24)33-37-22-30(23-38-33)27-15-13-26(14-16-27)25-7-5-4-6-8-25;1-33(2,3)27-16-14-24(15-17-27)31(38)37-29(32(39)40)18-22-10-12-23(13-11-22)30-35-20-26(21-36-30)25-8-7-9-28(19-25)34(4,5)6;1-30(2,3)24-12-10-22(11-13-24)28(38)37-26(29(39)40)16-19-4-6-21(7-5-19)27-35-17-23(18-36-27)20-8-14-25(15-9-20)31(32,33)34;1-30(2,3)24-13-11-21(12-14-24)28(38)37-26(29(39)40)15-19-7-9-20(10-8-19)27-35-17-23(18-36-27)22-5-4-6-25(16-22)31(32,33)34;1-30(2,3)23-11-8-20(9-12-23)28(36)35-26(29(37)38)14-18-4-6-19(7-5-18)27-33-16-22(17-34-27)21-10-13-24(31)25(32)15-21;1-30(2,3)24-12-8-22(9-13-24)28(35)34-26(29(36)37)16-19-4-6-21(7-5-19)27-32-17-23(18-33-27)20-10-14-25(31)15-11-20;1-30(2,3)24-13-11-21(12-14-24)28(35)34-26(29(36)37)15-19-7-9-20(10-8-19)27-32-17-23(18-33-27)22-5-4-6-25(31)16-22;1-30(2,3)22-10-8-20(9-11-22)28(36)35-26(29(37)38)14-18-4-6-19(7-5-18)27-33-16-21(17-34-27)24-13-12-23(31)15-25(24)32;1-30(2,3)24-12-8-22(9-13-24)28(35)34-26(29(36)37)16-19-4-6-21(7-5-19)27-32-17-23(18-33-27)20-10-14-25(31)15-11-20;1-30(2,3)24-13-11-21(12-14-24)28(35)34-26(29(36)37)15-19-7-9-20(10-8-19)27-32-17-23(18-33-27)22-5-4-6-25(31)16-22/h4-20,22-23,32H,21H2,1-3H3,(H,39,40)(H,41,42);7-17,19-21,29H,18H2,1-6H3,(H,37,38)(H,39,40);4-15,17-18,26H,16H2,1-3H3,(H,37,38)(H,39,40);4-14,16-18,26H,15H2,1-3H3,(H,37,38)(H,39,40);4-13,15-17,26H,14H2,1-3H3,(H,35,36)(H,37,38);4-15,17-18,26H,16H2,1-3H3,(H,34,35)(H,36,37);4-14,16-18,26H,15H2,1-3H3,(H,34,35)(H,36,37);4-13,15-17,26H,14H2,1-3H3,(H,35,36)(H,37,38);4-15,17-18,26H,16H2,1-3H3,(H,34,35)(H,36,37);4-14,16-18,26H,15H2,1-3H3,(H,34,35)(H,36,37)/t32-;29-;8*26-/m0000000000/s1
InChIKeyHZKLHFQTVCQZHQ-SYCDXTTBSA-N
MW5273.74 g/mol
LogP63.51
Rot. Bonds71

About (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 158632926) has the molecular formula C312H292Cl4F10N30O30 and a molecular weight of 5273.74 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
PubChem CID158632926
Molecular FormulaC312H292Cl4F10N30O30
Molecular Weight5273.74 g/mol
Exact Mass5268.08
IUPAC Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccccc5)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(Cl)c(Cl)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(Cl)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(F)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(F)cc4F)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(C(C)(C)C)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(Cl)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(F)c4)cn3)cc2)C(=O)O)cc1
InChIInChI=1S/C36H33N3O3.C34H37N3O3.2C31H28F3N3O3.C30H27Cl2N3O3.2C30H28ClN3O3.C30H27F2N3O3.2C30H28FN3O3/c1-36(2,3)31-19-17-29(18-20-31)34(40)39-32(35(41)42)21-24-9-11-28(12-10-24)33-37-22-30(23-38-33)27-15-13-26(14-16-27)25-7-5-4-6-8-25;1-33(2,3)27-16-14-24(15-17-27)31(38)37-29(32(39)40)18-22-10-12-23(13-11-22)30-35-20-26(21-36-30)25-8-7-9-28(19-25)34(4,5)6;1-30(2,3)24-12-10-22(11-13-24)28(38)37-26(29(39)40)16-19-4-6-21(7-5-19)27-35-17-23(18-36-27)20-8-14-25(15-9-20)31(32,33)34;1-30(2,3)24-13-11-21(12-14-24)28(38)37-26(29(39)40)15-19-7-9-20(10-8-19)27-35-17-23(18-36-27)22-5-4-6-25(16-22)31(32,33)34;1-30(2,3)23-11-8-20(9-12-23)28(36)35-26(29(37)38)14-18-4-6-19(7-5-18)27-33-16-22(17-34-27)21-10-13-24(31)25(32)15-21;1-30(2,3)24-12-8-22(9-13-24)28(35)34-26(29(36)37)16-19-4-6-21(7-5-19)27-32-17-23(18-33-27)20-10-14-25(31)15-11-20;1-30(2,3)24-13-11-21(12-14-24)28(35)34-26(29(36)37)15-19-7-9-20(10-8-19)27-32-17-23(18-33-27)22-5-4-6-25(31)16-22;1-30(2,3)22-10-8-20(9-11-22)28(36)35-26(29(37)38)14-18-4-6-19(7-5-18)27-33-16-21(17-34-27)24-13-12-23(31)15-25(24)32;1-30(2,3)24-12-8-22(9-13-24)28(35)34-26(29(36)37)16-19-4-6-21(7-5-19)27-32-17-23(18-33-27)20-10-14-25(31)15-11-20;1-30(2,3)24-13-11-21(12-14-24)28(35)34-26(29(36)37)15-19-7-9-20(10-8-19)27-32-17-23(18-33-27)22-5-4-6-25(31)16-22/h4-20,22-23,32H,21H2,1-3H3,(H,39,40)(H,41,42);7-17,19-21,29H,18H2,1-6H3,(H,37,38)(H,39,40);4-15,17-18,26H,16H2,1-3H3,(H,37,38)(H,39,40);4-14,16-18,26H,15H2,1-3H3,(H,37,38)(H,39,40);4-13,15-17,26H,14H2,1-3H3,(H,35,36)(H,37,38);4-15,17-18,26H,16H2,1-3H3,(H,34,35)(H,36,37);4-14,16-18,26H,15H2,1-3H3,(H,34,35)(H,36,37);4-13,15-17,26H,14H2,1-3H3,(H,35,36)(H,37,38);4-15,17-18,26H,16H2,1-3H3,(H,34,35)(H,36,37);4-14,16-18,26H,15H2,1-3H3,(H,34,35)(H,36,37)/t32-;29-;8*26-/m0000000000/s1
InChIKeyHZKLHFQTVCQZHQ-SYCDXTTBSA-N
XLogP63.51
TPSA921.80 Ų
H-Bond Donors20
H-Bond Acceptors40
Rotatable Bonds71
Heavy Atoms386
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005273.74
LogP ≤ 563.51
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1040

Analyze (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid with MolForge

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What is the IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (CID 158632926) is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccccc5)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C(F)(F)F)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(Cl)c(Cl)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(Cl)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(F)cc4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(F)cc4F)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(C(C)(C)C)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(C(F)(F)F)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(Cl)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(F)c4)cn3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
The InChIKey is HZKLHFQTVCQZHQ-SYCDXTTBSA-N. The full InChI is InChI=1S/C36H33N3O3.C34H37N3O3.2C31H28F3N3O3.C30H27Cl2N3O3.2C30H28ClN3O3.C30H27F2N3O3.2C30H28FN3O3/c1-36(2,3)31-19-17-29(18-20-31)34(40)39-32(35(41)42)21-24-9-11-28(12-10-24)33-37-22-30(23-38-33)27-15-13-26(14-16-27)25-7-5-4-6-8-25;1-33(2,3)27-16-14-24(15-17-27)31(38)37-29(32(39)40)18-22-10-12-23(13-11-22)30-35-20-26(21-36-30)25-8-7-9-28(19-25)34(4,5)6;1-30(2,3)24-12-10-22(11-13-24)28(38)37-26(29(39)40)16-19-4-6-21(7-5-19)27-35-17-23(18-36-27)20-8-14-25(15-9-20)31(32,33)34;1-30(2,3)24-13-11-21(12-14-24)28(38)37-26(29(39)40)15-19-7-9-20(10-8-19)27-35-17-23(18-36-27)22-5-4-6-25(16-22)31(32,33)34;1-30(2,3)23-11-8-20(9-12-23)28(36)35-26(29(37)38)14-18-4-6-19(7-5-18)27-33-16-22(17-34-27)21-10-13-24(31)25(32)15-21;1-30(2,3)24-12-8-22(9-13-24)28(35)34-26(29(36)37)16-19-4-6-21(7-5-19)27-32-17-23(18-33-27)20-10-14-25(31)15-11-20;1-30(2,3)24-13-11-21(12-14-24)28(35)34-26(29(36)37)15-19-7-9-20(10-8-19)27-32-17-23(18-33-27)22-5-4-6-25(31)16-22;1-30(2,3)22-10-8-20(9-11-22)28(36)35-26(29(37)38)14-18-4-6-19(7-5-18)27-33-16-21(17-34-27)24-13-12-23(31)15-25(24)32;1-30(2,3)24-12-8-22(9-13-24)28(35)34-26(29(36)37)16-19-4-6-21(7-5-19)27-32-17-23(18-33-27)20-10-14-25(31)15-11-20;1-30(2,3)24-13-11-21(12-14-24)28(35)34-26(29(36)37)15-19-7-9-20(10-8-19)27-32-17-23(18-33-27)22-5-4-6-25(31)16-22/h4-20,22-23,32H,21H2,1-3H3,(H,39,40)(H,41,42);7-17,19-21,29H,18H2,1-6H3,(H,37,38)(H,39,40);4-15,17-18,26H,16H2,1-3H3,(H,37,38)(H,39,40);4-14,16-18,26H,15H2,1-3H3,(H,37,38)(H,39,40);4-13,15-17,26H,14H2,1-3H3,(H,35,36)(H,37,38);4-15,17-18,26H,16H2,1-3H3,(H,34,35)(H,36,37);4-14,16-18,26H,15H2,1-3H3,(H,34,35)(H,36,37);4-13,15-17,26H,14H2,1-3H3,(H,35,36)(H,37,38);4-15,17-18,26H,16H2,1-3H3,(H,34,35)(H,36,37);4-14,16-18,26H,15H2,1-3H3,(H,34,35)(H,36,37)/t32-;29-;8*26-/m0000000000/s1.
What are the key properties of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid?
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 5273.74 g/mol, XLogP of 63.51, 71 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-tert-butylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dichlorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 158632926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).