(3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid

C234H285F3N24O40 — CID 163640456

IUPAC(3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESCC(C)CC(C(=O)N[C@@H](CC(=O)O)c1cccc(N2CCC[C@@H]2C)c1)n1ccccc1=O.CC(C)CC(C(=O)N[C@H](CC(=O)O)c1cccc(C(C)(C)C)c1)n1ccccc1=O.CC(C)CC(C(=O)N[C@H](CC(=O)O)c1cccc(OC2CCC2)c1)n1ccccc1=O.CC(C)CC(C(=O)N[C@H](CC(=O)O)c1cccc(Oc2ccccc2)c1)n1ccccc1=O.COC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(-c2c(C)cccc2C)c1)n1ccc(C)cc1=O.Cc1cccc(C)c1-c1cncc([C@@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCCCC2=O)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccc(C(F)(F)F)cc2=O)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccccc2=O)c1.Cc1ccn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(N3CCOC(C)(C)C3)c2)c(=O)c1
InChIInChI=1S/C28H30F3N3O4.C27H35N3O4.C27H31N3O4.C27H30N2O5.C26H36N4O5.C26H28N2O5.C25H33N3O4.C24H30N2O5.C24H32N2O4/c1-16(2)10-23(34-9-8-21(12-24(34)35)28(29,30)31)27(38)33-22(13-25(36)37)19-11-20(15-32-14-19)26-17(3)6-5-7-18(26)4;2*1-17(2)12-23(30-11-6-5-10-24(30)31)27(34)29-22(14-25(32)33)20-13-21(16-28-15-20)26-18(3)8-7-9-19(26)4;1-17-11-12-29(24(30)13-17)23(16-34-4)27(33)28-22(15-25(31)32)20-9-6-10-21(14-20)26-18(2)7-5-8-19(26)3;1-17(2)10-22(30-7-6-18(3)11-23(30)31)25(34)28-21(13-24(32)33)19-12-20(15-27-14-19)29-8-9-35-26(4,5)16-29;1-18(2)15-23(28-14-7-6-13-24(28)29)26(32)27-22(17-25(30)31)19-9-8-12-21(16-19)33-20-10-4-3-5-11-20;1-17(2)14-22(28-12-5-4-11-23(28)29)25(32)26-21(16-24(30)31)19-9-6-10-20(15-19)27-13-7-8-18(27)3;1-16(2)13-21(26-12-4-3-11-22(26)27)24(30)25-20(15-23(28)29)17-7-5-10-19(14-17)31-18-8-6-9-18;1-16(2)13-20(26-12-7-6-11-21(26)27)23(30)25-19(15-22(28)29)17-9-8-10-18(14-17)24(3,4)5/h5-9,11-12,14-16,22-23H,10,13H2,1-4H3,(H,33,38)(H,36,37);7-9,13,15-17,22-23H,5-6,10-12,14H2,1-4H3,(H,29,34)(H,32,33);5-11,13,15-17,22-23H,12,14H2,1-4H3,(H,29,34)(H,32,33);5-14,22-23H,15-16H2,1-4H3,(H,28,33)(H,31,32);6-7,11-12,14-15,17,21-22H,8-10,13,16H2,1-5H3,(H,28,34)(H,32,33);3-14,16,18,22-23H,15,17H2,1-2H3,(H,27,32)(H,30,31);4-6,9-12,15,17-18,21-22H,7-8,13-14,16H2,1-3H3,(H,26,32)(H,30,31);3-5,7,10-12,14,16,18,20-21H,6,8-9,13,15H2,1-2H3,(H,25,30)(H,28,29);6-12,14,16,19-20H,13,15H2,1-5H3,(H,25,30)(H,28,29)/t22-,23-;22-,23?;2*22-,23-;21-,22+;22-,23?;18-,21-,22?;20-,21?;19-,20?/m010001011/s1
InChIKeyIDUIKQAKQNVLOS-ZMOBURANSA-N
MW4130.98 g/mol
LogP37.46
Rot. Bonds82

About (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid

(3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid (PubChem CID 163640456) has the molecular formula C234H285F3N24O40 and a molecular weight of 4130.98 g/mol. Its IUPAC name is (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
PubChem CID163640456
Molecular FormulaC234H285F3N24O40
Molecular Weight4130.98 g/mol
Exact Mass4128.10
IUPAC Name(3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESCC(C)CC(C(=O)N[C@@H](CC(=O)O)c1cccc(N2CCC[C@@H]2C)c1)n1ccccc1=O.CC(C)CC(C(=O)N[C@H](CC(=O)O)c1cccc(C(C)(C)C)c1)n1ccccc1=O.CC(C)CC(C(=O)N[C@H](CC(=O)O)c1cccc(OC2CCC2)c1)n1ccccc1=O.CC(C)CC(C(=O)N[C@H](CC(=O)O)c1cccc(Oc2ccccc2)c1)n1ccccc1=O.COC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(-c2c(C)cccc2C)c1)n1ccc(C)cc1=O.Cc1cccc(C)c1-c1cncc([C@@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCCCC2=O)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccc(C(F)(F)F)cc2=O)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccccc2=O)c1.Cc1ccn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(N3CCOC(C)(C)C3)c2)c(=O)c1
InChIInChI=1S/C28H30F3N3O4.C27H35N3O4.C27H31N3O4.C27H30N2O5.C26H36N4O5.C26H28N2O5.C25H33N3O4.C24H30N2O5.C24H32N2O4/c1-16(2)10-23(34-9-8-21(12-24(34)35)28(29,30)31)27(38)33-22(13-25(36)37)19-11-20(15-32-14-19)26-17(3)6-5-7-18(26)4;2*1-17(2)12-23(30-11-6-5-10-24(30)31)27(34)29-22(14-25(32)33)20-13-21(16-28-15-20)26-18(3)8-7-9-19(26)4;1-17-11-12-29(24(30)13-17)23(16-34-4)27(33)28-22(15-25(31)32)20-9-6-10-21(14-20)26-18(2)7-5-8-19(26)3;1-17(2)10-22(30-7-6-18(3)11-23(30)31)25(34)28-21(13-24(32)33)19-12-20(15-27-14-19)29-8-9-35-26(4,5)16-29;1-18(2)15-23(28-14-7-6-13-24(28)29)26(32)27-22(17-25(30)31)19-9-8-12-21(16-19)33-20-10-4-3-5-11-20;1-17(2)14-22(28-12-5-4-11-23(28)29)25(32)26-21(16-24(30)31)19-9-6-10-20(15-19)27-13-7-8-18(27)3;1-16(2)13-21(26-12-4-3-11-22(26)27)24(30)25-20(15-23(28)29)17-7-5-10-19(14-17)31-18-8-6-9-18;1-16(2)13-20(26-12-7-6-11-21(26)27)23(30)25-19(15-22(28)29)17-9-8-10-18(14-17)24(3,4)5/h5-9,11-12,14-16,22-23H,10,13H2,1-4H3,(H,33,38)(H,36,37);7-9,13,15-17,22-23H,5-6,10-12,14H2,1-4H3,(H,29,34)(H,32,33);5-11,13,15-17,22-23H,12,14H2,1-4H3,(H,29,34)(H,32,33);5-14,22-23H,15-16H2,1-4H3,(H,28,33)(H,31,32);6-7,11-12,14-15,17,21-22H,8-10,13,16H2,1-5H3,(H,28,34)(H,32,33);3-14,16,18,22-23H,15,17H2,1-2H3,(H,27,32)(H,30,31);4-6,9-12,15,17-18,21-22H,7-8,13-14,16H2,1-3H3,(H,26,32)(H,30,31);3-5,7,10-12,14,16,18,20-21H,6,8-9,13,15H2,1-2H3,(H,25,30)(H,28,29);6-12,14,16,19-20H,13,15H2,1-5H3,(H,25,30)(H,28,29)/t22-,23-;22-,23?;2*22-,23-;21-,22+;22-,23?;18-,21-,22?;20-,21?;19-,20?/m010001011/s1
InChIKeyIDUIKQAKQNVLOS-ZMOBURANSA-N
XLogP37.46
TPSA888.87 Ų
H-Bond Donors18
H-Bond Acceptors45
Rotatable Bonds82
Heavy Atoms301
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004130.98
LogP ≤ 537.46
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1045

Analyze (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid (CID 163640456) is (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid is CC(C)CC(C(=O)N[C@@H](CC(=O)O)c1cccc(N2CCC[C@@H]2C)c1)n1ccccc1=O.CC(C)CC(C(=O)N[C@H](CC(=O)O)c1cccc(C(C)(C)C)c1)n1ccccc1=O.CC(C)CC(C(=O)N[C@H](CC(=O)O)c1cccc(OC2CCC2)c1)n1ccccc1=O.CC(C)CC(C(=O)N[C@H](CC(=O)O)c1cccc(Oc2ccccc2)c1)n1ccccc1=O.COC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(-c2c(C)cccc2C)c1)n1ccc(C)cc1=O.Cc1cccc(C)c1-c1cncc([C@@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCCCC2=O)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccc(C(F)(F)F)cc2=O)c1.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccccc2=O)c1.Cc1ccn([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(N3CCOC(C)(C)C3)c2)c(=O)c1.
What is the InChIKey of (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The InChIKey is IDUIKQAKQNVLOS-ZMOBURANSA-N. The full InChI is InChI=1S/C28H30F3N3O4.C27H35N3O4.C27H31N3O4.C27H30N2O5.C26H36N4O5.C26H28N2O5.C25H33N3O4.C24H30N2O5.C24H32N2O4/c1-16(2)10-23(34-9-8-21(12-24(34)35)28(29,30)31)27(38)33-22(13-25(36)37)19-11-20(15-32-14-19)26-17(3)6-5-7-18(26)4;2*1-17(2)12-23(30-11-6-5-10-24(30)31)27(34)29-22(14-25(32)33)20-13-21(16-28-15-20)26-18(3)8-7-9-19(26)4;1-17-11-12-29(24(30)13-17)23(16-34-4)27(33)28-22(15-25(31)32)20-9-6-10-21(14-20)26-18(2)7-5-8-19(26)3;1-17(2)10-22(30-7-6-18(3)11-23(30)31)25(34)28-21(13-24(32)33)19-12-20(15-27-14-19)29-8-9-35-26(4,5)16-29;1-18(2)15-23(28-14-7-6-13-24(28)29)26(32)27-22(17-25(30)31)19-9-8-12-21(16-19)33-20-10-4-3-5-11-20;1-17(2)14-22(28-12-5-4-11-23(28)29)25(32)26-21(16-24(30)31)19-9-6-10-20(15-19)27-13-7-8-18(27)3;1-16(2)13-21(26-12-4-3-11-22(26)27)24(30)25-20(15-23(28)29)17-7-5-10-19(14-17)31-18-8-6-9-18;1-16(2)13-20(26-12-7-6-11-21(26)27)23(30)25-19(15-22(28)29)17-9-8-10-18(14-17)24(3,4)5/h5-9,11-12,14-16,22-23H,10,13H2,1-4H3,(H,33,38)(H,36,37);7-9,13,15-17,22-23H,5-6,10-12,14H2,1-4H3,(H,29,34)(H,32,33);5-11,13,15-17,22-23H,12,14H2,1-4H3,(H,29,34)(H,32,33);5-14,22-23H,15-16H2,1-4H3,(H,28,33)(H,31,32);6-7,11-12,14-15,17,21-22H,8-10,13,16H2,1-5H3,(H,28,34)(H,32,33);3-14,16,18,22-23H,15,17H2,1-2H3,(H,27,32)(H,30,31);4-6,9-12,15,17-18,21-22H,7-8,13-14,16H2,1-3H3,(H,26,32)(H,30,31);3-5,7,10-12,14,16,18,20-21H,6,8-9,13,15H2,1-2H3,(H,25,30)(H,28,29);6-12,14,16,19-20H,13,15H2,1-5H3,(H,25,30)(H,28,29)/t22-,23-;22-,23?;2*22-,23-;21-,22+;22-,23?;18-,21-,22?;20-,21?;19-,20?/m010001011/s1.
What are the key properties of (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
(3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid has a molecular weight of 4130.98 g/mol, XLogP of 37.46, 82 rotatable bonds, 18 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-tert-butylphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3R)-3-(3-cyclobutyloxyphenyl)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[(2S)-3-methoxy-2-(4-methyl-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid;(3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid;(3S)-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid;(3R)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 163640456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).