(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid

C144H164F3N15O18 — CID 158909742

IUPAC(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
SMILESCC(=O)C[C@H](NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1.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)CN2C(=O)CCc3cccc(CC4CC4)c32)c1.Cc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccncc2=O)c1
InChIInChI=1S/C31H33N3O4.C31H35N3O3.C29H32F3N3O3.C27H35N3O4.C26H29N3O4/c1-19-5-3-6-20(2)30(19)25-14-24(16-32-17-25)26(15-29(37)38)33-27(35)18-34-28(36)12-11-22-7-4-8-23(31(22)34)13-21-9-10-21;1-19(2)13-28(34-18-23-11-6-7-12-26(23)31(34)37)30(36)33-27(14-22(5)35)24-15-25(17-32-16-24)29-20(3)9-8-10-21(29)4;1-17(2)11-25(35-10-9-23(14-26(35)37)29(30,31)32)28(38)34-24(12-20(5)36)21-13-22(16-33-15-21)27-18(3)7-6-8-19(27)4;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(2)13-23(29-12-11-27-16-24(29)30)26(33)28-22(15-25(31)32)20-9-6-8-19(14-20)21-10-5-4-7-18(21)3/h3-8,14,16-17,21,26H,9-13,15,18H2,1-2H3,(H,33,35)(H,37,38);6-12,15-17,19,27-28H,13-14,18H2,1-5H3,(H,33,36);6-10,13-17,24-25H,11-12H2,1-5H3,(H,34,38);7-9,13,15-17,22-23H,5-6,10-12,14H2,1-4H3,(H,29,34)(H,32,33);4-12,14,16-17,22-23H,13,15H2,1-3H3,(H,28,33)(H,31,32)/t26-;27-,28-;24-,25-;2*22-,23?/m00000/s1
InChIKeyJGMLQPAXYWXICO-KBFJTFLASA-N
MW2449.98 g/mol
LogP25.03
Rot. Bonds45

About (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid

(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid (PubChem CID 158909742) has the molecular formula C144H164F3N15O18 and a molecular weight of 2449.98 g/mol. Its IUPAC name is (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
PubChem CID158909742
Molecular FormulaC144H164F3N15O18
Molecular Weight2449.98 g/mol
Exact Mass2448.23
IUPAC Name(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
SMILESCC(=O)C[C@H](NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1.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)CN2C(=O)CCc3cccc(CC4CC4)c32)c1.Cc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccncc2=O)c1
InChIInChI=1S/C31H33N3O4.C31H35N3O3.C29H32F3N3O3.C27H35N3O4.C26H29N3O4/c1-19-5-3-6-20(2)30(19)25-14-24(16-32-17-25)26(15-29(37)38)33-27(35)18-34-28(36)12-11-22-7-4-8-23(31(22)34)13-21-9-10-21;1-19(2)13-28(34-18-23-11-6-7-12-26(23)31(34)37)30(36)33-27(14-22(5)35)24-15-25(17-32-16-24)29-20(3)9-8-10-21(29)4;1-17(2)11-25(35-10-9-23(14-26(35)37)29(30,31)32)28(38)34-24(12-20(5)36)21-13-22(16-33-15-21)27-18(3)7-6-8-19(27)4;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(2)13-23(29-12-11-27-16-24(29)30)26(33)28-22(15-25(31)32)20-9-6-8-19(14-20)21-10-5-4-7-18(21)3/h3-8,14,16-17,21,26H,9-13,15,18H2,1-2H3,(H,33,35)(H,37,38);6-12,15-17,19,27-28H,13-14,18H2,1-5H3,(H,33,36);6-10,13-17,24-25H,11-12H2,1-5H3,(H,34,38);7-9,13,15-17,22-23H,5-6,10-12,14H2,1-4H3,(H,29,34)(H,32,33);4-12,14,16-17,22-23H,13,15H2,1-3H3,(H,28,33)(H,31,32)/t26-;27-,28-;24-,25-;2*22-,23?/m00000/s1
InChIKeyJGMLQPAXYWXICO-KBFJTFLASA-N
XLogP25.03
TPSA460.92 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002449.98
LogP ≤ 525.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3S)-3-[3-(2,5-dimethyl-6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[(2R)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 157519916
CID 158102734
CID 158102734
(2S)-N-[(1S)-1-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-4-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2S)-4-methyl-N-[(1S)-1-[4-methyl-3-(2-methylphenyl)phenyl]-3-oxobutyl]-2-(2-oxo-1-pyridinyl)pentanamide;4-methyl-N-[(1S)-1-[2-(2-methylphenyl)-4-pyridinyl]-3-oxobutyl]-2-(2-oxo-1-pyridinyl)pentanamide;4-methyl-N-[(1S)-1-(4-methyl-3-piperidin-1-ylphenyl)-3-oxobutyl]-2-(2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 158160248
(2R)-N-[(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(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;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanamide;methane
CID 158169828
(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-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
CID 159146465
(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide
CID 159201190
6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid
CID 159578967
3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid;3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;2-(cyclopropylmethyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxylic acid;1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 159596090
(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
2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]acetamide;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide
CID 159747175
3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid;(2S)-N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2R)-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;(2R)-4-methyl-N-[(1S)-1-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-3-oxobutyl]-2-(2-oxo-1-pyridinyl)pentanamide;(3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid
CID 159761819

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid (CID 158909742) is (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid is CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1.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)CN2C(=O)CCc3cccc(CC4CC4)c32)c1.Cc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccncc2=O)c1.
What is the InChIKey of (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
The InChIKey is JGMLQPAXYWXICO-KBFJTFLASA-N. The full InChI is InChI=1S/C31H33N3O4.C31H35N3O3.C29H32F3N3O3.C27H35N3O4.C26H29N3O4/c1-19-5-3-6-20(2)30(19)25-14-24(16-32-17-25)26(15-29(37)38)33-27(35)18-34-28(36)12-11-22-7-4-8-23(31(22)34)13-21-9-10-21;1-19(2)13-28(34-18-23-11-6-7-12-26(23)31(34)37)30(36)33-27(14-22(5)35)24-15-25(17-32-16-24)29-20(3)9-8-10-21(29)4;1-17(2)11-25(35-10-9-23(14-26(35)37)29(30,31)32)28(38)34-24(12-20(5)36)21-13-22(16-33-15-21)27-18(3)7-6-8-19(27)4;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(2)13-23(29-12-11-27-16-24(29)30)26(33)28-22(15-25(31)32)20-9-6-8-19(14-20)21-10-5-4-7-18(21)3/h3-8,14,16-17,21,26H,9-13,15,18H2,1-2H3,(H,33,35)(H,37,38);6-12,15-17,19,27-28H,13-14,18H2,1-5H3,(H,33,36);6-10,13-17,24-25H,11-12H2,1-5H3,(H,34,38);7-9,13,15-17,22-23H,5-6,10-12,14H2,1-4H3,(H,29,34)(H,32,33);4-12,14,16-17,22-23H,13,15H2,1-3H3,(H,28,33)(H,31,32)/t26-;27-,28-;24-,25-;2*22-,23?/m00000/s1.
What are the key properties of (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
(3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid has a molecular weight of 2449.98 g/mol, XLogP of 25.03, 45 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[8-(cyclopropylmethyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanamide;(3S)-3-[[(2S)-4-methyl-2-(2-oxopyrazin-1-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 158909742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).