(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide

C135H158F3N15O19 — CID 159664896

IUPAC(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
SMILESCC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C)cc1=O)c1cnc(C)c(N2CCOC[C@@H]2C)c1.CCc1ncc([C@H](CC(C)=O)NC(=O)C(CC(C)C)n2ccc(C)cc2=O)cc1-c1ccccc1C.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(F)(F)F)n2ccccc2=O)c1.Cc1ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2ccnc(-c3c(C)cccc3C)c2)c(=O)c1.Cc1ccn(CC(=O)N[C@@H](CC(=O)O)c2cccc(-c3c(C)cccc3C)c2)c(=O)c1
InChIInChI=1S/C30H37N3O3.C28H33N3O4.C27H38N4O4.C25H24F3N3O4.C25H26N2O4/c1-7-26-25(24-11-9-8-10-21(24)5)17-23(18-31-26)27(16-22(6)34)32-30(36)28(14-19(2)3)33-13-12-20(4)15-29(33)35;1-17(2)13-24(31-12-10-18(3)14-25(31)32)28(35)30-22(16-26(33)34)21-9-11-29-23(15-21)27-19(4)7-6-8-20(27)5;1-17(2)11-25(31-8-7-18(3)12-26(31)33)27(34)29-23(13-20(5)32)22-14-24(21(6)28-15-22)30-9-10-35-16-19(30)4;1-15-6-5-7-16(2)23(15)18-10-17(13-29-14-18)19(11-22(33)34)30-24(35)20(12-25(26,27)28)31-9-4-3-8-21(31)32;1-16-10-11-27(23(29)12-16)15-22(28)26-21(14-24(30)31)19-8-5-9-20(13-19)25-17(2)6-4-7-18(25)3/h8-13,15,17-19,27-28H,7,14,16H2,1-6H3,(H,32,36);6-12,14-15,17,22,24H,13,16H2,1-5H3,(H,30,35)(H,33,34);7-8,12,14-15,17,19,23,25H,9-11,13,16H2,1-6H3,(H,29,34);3-10,13-14,19-20H,11-12H2,1-2H3,(H,30,35)(H,33,34);4-13,21H,14-15H2,1-3H3,(H,26,28)(H,30,31)/t27-,28?;22-,24?;19-,23-,25-;19-,20?;21-/m00000/s1
InChIKeyMTGWYWLGMBSKEB-DXYNDNKKSA-N
MW2351.83 g/mol
LogP21.90
Rot. Bonds43

About (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide

(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide (PubChem CID 159664896) has the molecular formula C135H158F3N15O19 and a molecular weight of 2351.83 g/mol. Its IUPAC name is (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide.

Molecular Properties

Compound Name(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
PubChem CID159664896
Molecular FormulaC135H158F3N15O19
Molecular Weight2351.83 g/mol
Exact Mass2350.18
IUPAC Name(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
SMILESCC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C)cc1=O)c1cnc(C)c(N2CCOC[C@@H]2C)c1.CCc1ncc([C@H](CC(C)=O)NC(=O)C(CC(C)C)n2ccc(C)cc2=O)cc1-c1ccccc1C.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(F)(F)F)n2ccccc2=O)c1.Cc1ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2ccnc(-c3c(C)cccc3C)c2)c(=O)c1.Cc1ccn(CC(=O)N[C@@H](CC(=O)O)c2cccc(-c3c(C)cccc3C)c2)c(=O)c1
InChIInChI=1S/C30H37N3O3.C28H33N3O4.C27H38N4O4.C25H24F3N3O4.C25H26N2O4/c1-7-26-25(24-11-9-8-10-21(24)5)17-23(18-31-26)27(16-22(6)34)32-30(36)28(14-19(2)3)33-13-12-20(4)15-29(33)35;1-17(2)13-24(31-12-10-18(3)14-25(31)32)28(35)30-22(16-26(33)34)21-9-11-29-23(15-21)27-19(4)7-6-8-20(27)5;1-17(2)11-25(31-8-7-18(3)12-26(31)33)27(34)29-23(13-20(5)32)22-14-24(21(6)28-15-22)30-9-10-35-16-19(30)4;1-15-6-5-7-16(2)23(15)18-10-17(13-29-14-18)19(11-22(33)34)30-24(35)20(12-25(26,27)28)31-9-4-3-8-21(31)32;1-16-10-11-27(23(29)12-16)15-22(28)26-21(14-24(30)31)19-8-5-9-20(13-19)25-17(2)6-4-7-18(25)3/h8-13,15,17-19,27-28H,7,14,16H2,1-6H3,(H,32,36);6-12,14-15,17,22,24H,13,16H2,1-5H3,(H,30,35)(H,33,34);7-8,12,14-15,17,19,23,25H,9-11,13,16H2,1-6H3,(H,29,34);3-10,13-14,19-20H,11-12H2,1-2H3,(H,30,35)(H,33,34);4-13,21H,14-15H2,1-3H3,(H,26,28)(H,30,31)/t27-,28?;22-,24?;19-,23-,25-;19-,20?;21-/m00000/s1
InChIKeyMTGWYWLGMBSKEB-DXYNDNKKSA-N
XLogP21.90
TPSA465.57 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002351.83
LogP ≤ 521.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 118118620
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid
CID 122613738
(3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
CID 146182706
(3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)pyridin-3-yl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxopyridin-1-yl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)pyridin-3-yl]propanoic acid
CID 146182760
(3S)-3-[[(2R)-5-[(3S)-3-[[(2R)-5-[3-[3-[(1S)-2-carboxy-1-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]ethyl]phenyl]-4-methylphenyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]propanoyl]oxy-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid
CID 146182993
(3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146183000
(3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146183018
(3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 146183494
(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]propanoic acid
CID 146183502
(3S)-3-[[5-[(3S)-3-[5-(2-cyanophenyl)pyridin-3-yl]-3-[[4-methyl-2-(4-methyl-2-oxopyridin-1-yl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]pyridin-3-yl]propanoic acid
CID 146186665
(3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146189253
(3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid
CID 146189390

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide?
The IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide (CID 159664896) is (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide.
What is the SMILES notation for (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide?
The canonical SMILES for (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide is CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C)cc1=O)c1cnc(C)c(N2CCOC[C@@H]2C)c1.CCc1ncc([C@H](CC(C)=O)NC(=O)C(CC(C)C)n2ccc(C)cc2=O)cc1-c1ccccc1C.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(F)(F)F)n2ccccc2=O)c1.Cc1ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2ccnc(-c3c(C)cccc3C)c2)c(=O)c1.Cc1ccn(CC(=O)N[C@@H](CC(=O)O)c2cccc(-c3c(C)cccc3C)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide?
The InChIKey is MTGWYWLGMBSKEB-DXYNDNKKSA-N. The full InChI is InChI=1S/C30H37N3O3.C28H33N3O4.C27H38N4O4.C25H24F3N3O4.C25H26N2O4/c1-7-26-25(24-11-9-8-10-21(24)5)17-23(18-31-26)27(16-22(6)34)32-30(36)28(14-19(2)3)33-13-12-20(4)15-29(33)35;1-17(2)13-24(31-12-10-18(3)14-25(31)32)28(35)30-22(16-26(33)34)21-9-11-29-23(15-21)27-19(4)7-6-8-20(27)5;1-17(2)11-25(31-8-7-18(3)12-26(31)33)27(34)29-23(13-20(5)32)22-14-24(21(6)28-15-22)30-9-10-35-16-19(30)4;1-15-6-5-7-16(2)23(15)18-10-17(13-29-14-18)19(11-22(33)34)30-24(35)20(12-25(26,27)28)31-9-4-3-8-21(31)32;1-16-10-11-27(23(29)12-16)15-22(28)26-21(14-24(30)31)19-8-5-9-20(13-19)25-17(2)6-4-7-18(25)3/h8-13,15,17-19,27-28H,7,14,16H2,1-6H3,(H,32,36);6-12,14-15,17,22,24H,13,16H2,1-5H3,(H,30,35)(H,33,34);7-8,12,14-15,17,19,23,25H,9-11,13,16H2,1-6H3,(H,29,34);3-10,13-14,19-20H,11-12H2,1-2H3,(H,30,35)(H,33,34);4-13,21H,14-15H2,1-3H3,(H,26,28)(H,30,31)/t27-,28?;22-,24?;19-,23-,25-;19-,20?;21-/m00000/s1.
What are the key properties of (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide?
(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide has a molecular weight of 2351.83 g/mol, XLogP of 21.90, 43 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;(3S)-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4,4,4-trifluoro-2-(2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid;N-[(1S)-1-[6-ethyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-3-oxobutyl]-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide is sourced from PubChem (CID 159664896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).