(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

C115H135N13O17 — CID 158029852

IUPAC(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCC(=O)C[C@@H](NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.COC1CCN(c2cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n3ccccc3=O)c2)CC1.COC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(-c2ccccc2C)c1)n1cnc2ccccc2c1=O.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N2CC(c3ccccn3)CCC2=O)c1
InChIInChI=1S/C32H38N4O4.C29H35N3O3.C28H27N3O5.C26H35N3O5/c1-20(2)14-28(36-19-23(11-12-29(36)37)26-10-5-6-13-34-26)32(40)35-27(16-30(38)39)24-15-25(18-33-17-24)31-21(3)8-7-9-22(31)4;1-18(2)12-26(32-11-10-19(3)13-27(32)34)29(35)31-25(14-22(6)33)23-15-24(17-30-16-23)28-20(4)8-7-9-21(28)5;1-18-8-3-4-11-21(18)19-9-7-10-20(14-19)24(15-26(32)33)30-27(34)25(16-36-2)31-17-29-23-13-6-5-12-22(23)28(31)35;1-18(2)15-23(29-12-5-4-9-24(29)30)26(33)27-22(17-25(31)32)19-7-6-8-20(16-19)28-13-10-21(34-3)11-14-28/h5-10,13,15,17-18,20,23,27-28H,11-12,14,16,19H2,1-4H3,(H,35,40)(H,38,39);7-11,13,15-18,25-26H,12,14H2,1-6H3,(H,31,35);3-14,17,24-25H,15-16H2,1-2H3,(H,30,34)(H,32,33);4-9,12,16,18,21-23H,10-11,13-15,17H2,1-3H3,(H,27,33)(H,31,32)/t23?,27-,28-;25-,26?;24-,25-;22-,23-/m0100/s1
InChIKeyFHAYKQKYNOKZRU-JRHWHOEQSA-N
MW1971.42 g/mol
LogP17.75
Rot. Bonds38

About (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-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-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 158029852) has the molecular formula C115H135N13O17 and a molecular weight of 1971.42 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID158029852
Molecular FormulaC115H135N13O17
Molecular Weight1971.42 g/mol
Exact Mass1970.01
IUPAC Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCC(=O)C[C@@H](NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.COC1CCN(c2cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n3ccccc3=O)c2)CC1.COC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(-c2ccccc2C)c1)n1cnc2ccccc2c1=O.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N2CC(c3ccccn3)CCC2=O)c1
InChIInChI=1S/C32H38N4O4.C29H35N3O3.C28H27N3O5.C26H35N3O5/c1-20(2)14-28(36-19-23(11-12-29(36)37)26-10-5-6-13-34-26)32(40)35-27(16-30(38)39)24-15-25(18-33-17-24)31-21(3)8-7-9-22(31)4;1-18(2)12-26(32-11-10-19(3)13-27(32)34)29(35)31-25(14-22(6)33)23-15-24(17-30-16-23)28-20(4)8-7-9-21(28)5;1-18-8-3-4-11-21(18)19-9-7-10-20(14-19)24(15-26(32)33)30-27(34)25(16-36-2)31-17-29-23-13-6-5-12-22(23)28(31)35;1-18(2)15-23(29-12-5-4-9-24(29)30)26(33)27-22(17-25(31)32)19-7-6-8-20(16-19)28-13-10-21(34-3)11-14-28/h5-10,13,15,17-18,20,23,27-28H,11-12,14,16,19H2,1-4H3,(H,35,40)(H,38,39);7-11,13,15-18,25-26H,12,14H2,1-6H3,(H,31,35);3-14,17,24-25H,15-16H2,1-2H3,(H,30,34)(H,32,33);4-9,12,16,18,21-23H,10-11,13-15,17H2,1-3H3,(H,27,33)(H,31,32)/t23?,27-,28-;25-,26?;24-,25-;22-,23-/m0100/s1
InChIKeyFHAYKQKYNOKZRU-JRHWHOEQSA-N
XLogP17.75
TPSA404.94 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001971.42
LogP ≤ 517.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]piperidine-1-carboxylate;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;1-[2-(2-ethoxyethoxy)ethoxy]-2-methoxyethane;N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpiperidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 157609826
CID 157741493
CID 157741493
N-[(2S)-6-(diethylamino)-1-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-3-oxohexan-2-yl]-2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[6-(1,4,6-trimethyl-2-oxo-3-pyridinyl)-3-pyridinyl]propanoate
CID 157925447
(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-(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;(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 159213072
(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
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
(2R)-N-[(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(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-(2-oxo-1-pyridinyl)pentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanamide
CID 161250000
tert-butyl 3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]piperidine-1-carboxylate;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylcarbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid;N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpiperidine-3-carboxamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 161561261
ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethyl)phenyl]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3S)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethyl)phenyl]propanoate)
CID 161837801

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 158029852) is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is CC(=O)C[C@@H](NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.COC1CCN(c2cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n3ccccc3=O)c2)CC1.COC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cccc(-c2ccccc2C)c1)n1cnc2ccccc2c1=O.Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N2CC(c3ccccn3)CCC2=O)c1.
What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is FHAYKQKYNOKZRU-JRHWHOEQSA-N. The full InChI is InChI=1S/C32H38N4O4.C29H35N3O3.C28H27N3O5.C26H35N3O5/c1-20(2)14-28(36-19-23(11-12-29(36)37)26-10-5-6-13-34-26)32(40)35-27(16-30(38)39)24-15-25(18-33-17-24)31-21(3)8-7-9-22(31)4;1-18(2)12-26(32-11-10-19(3)13-27(32)34)29(35)31-25(14-22(6)33)23-15-24(17-30-16-23)28-20(4)8-7-9-21(28)5;1-18-8-3-4-11-21(18)19-9-7-10-20(14-19)24(15-26(32)33)30-27(34)25(16-36-2)31-17-29-23-13-6-5-12-22(23)28(31)35;1-18(2)15-23(29-12-5-4-9-24(29)30)26(33)27-22(17-25(31)32)19-7-6-8-20(16-19)28-13-10-21(34-3)11-14-28/h5-10,13,15,17-18,20,23,27-28H,11-12,14,16,19H2,1-4H3,(H,35,40)(H,38,39);7-11,13,15-18,25-26H,12,14H2,1-6H3,(H,31,35);3-14,17,24-25H,15-16H2,1-2H3,(H,30,34)(H,32,33);4-9,12,16,18,21-23H,10-11,13-15,17H2,1-3H3,(H,27,33)(H,31,32)/t23?,27-,28-;25-,26?;24-,25-;22-,23-/m0100/s1.
What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-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-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 1971.42 g/mol, XLogP of 17.75, 38 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-5-pyridin-2-ylpiperidin-1-yl)pentanoyl]amino]propanoic acid;N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[(2S)-3-methoxy-2-(4-oxoquinazolin-3-yl)propanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid;(3S)-3-[3-(4-methoxypiperidin-1-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 158029852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).