(2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide

C126H163FN18O14 — CID 157305434

IUPAC(2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide
SMILESCC(=O)C[C@H](NC(=O)C(CC(C)C)n1cccc(CN2CCCC2)c1=O)c1cncc(-c2c(C)cc(F)cc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(OCCN(C)C)ccc1=O)c1cnc(C)c(-c2ccccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cccc(CN(C)C)c1=O)c1cncc(-c2c(C)cncc2C)c1.Cc1ccnc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCCN(C)C)ccc2=O)c1
InChIInChI=1S/C33H41FN4O3.C32H42N4O4.C31H41N5O4.C30H39N5O3/c1-21(2)13-30(38-12-8-9-25(33(38)41)20-37-10-6-7-11-37)32(40)36-29(16-24(5)39)26-17-27(19-35-18-26)31-22(3)14-28(34)15-23(31)4;1-21(2)16-30(36-20-26(12-13-31(36)38)40-15-14-35(6)7)32(39)34-29(17-23(4)37)25-18-28(24(5)33-19-25)27-11-9-8-10-22(27)3;1-20(2)14-27(36-19-23(9-10-28(36)37)8-7-13-35(5)6)31(40)34-26(16-29(38)39)24-15-25(18-32-17-24)30-21(3)11-12-33-22(30)4;1-19(2)11-27(35-10-8-9-23(30(35)38)18-34(6)7)29(37)33-26(12-22(5)36)24-13-25(17-32-16-24)28-20(3)14-31-15-21(28)4/h8-9,12,14-15,17-19,21,29-30H,6-7,10-11,13,16,20H2,1-5H3,(H,36,40);8-13,18-21,29-30H,14-17H2,1-7H3,(H,34,39);9-12,15,17-20,26-27H,7-8,13-14,16H2,1-6H3,(H,34,40)(H,38,39);8-10,13-17,19,26-27H,11-12,18H2,1-7H3,(H,33,37)/t29-,30?;29-,30-;26-,27?;26-,27-/m0000/s1
InChIKeyBCKHFXBZSSPYJM-PEKWRLIGSA-N
MW2172.80 g/mol
LogP19.32
Rot. Bonds48

About (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide

(2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide (PubChem CID 157305434) has the molecular formula C126H163FN18O14 and a molecular weight of 2172.80 g/mol. Its IUPAC name is (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide
PubChem CID157305434
Molecular FormulaC126H163FN18O14
Molecular Weight2172.80 g/mol
Exact Mass2171.26
IUPAC Name(2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide
SMILESCC(=O)C[C@H](NC(=O)C(CC(C)C)n1cccc(CN2CCCC2)c1=O)c1cncc(-c2c(C)cc(F)cc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(OCCN(C)C)ccc1=O)c1cnc(C)c(-c2ccccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cccc(CN(C)C)c1=O)c1cncc(-c2c(C)cncc2C)c1.Cc1ccnc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCCN(C)C)ccc2=O)c1
InChIInChI=1S/C33H41FN4O3.C32H42N4O4.C31H41N5O4.C30H39N5O3/c1-21(2)13-30(38-12-8-9-25(33(38)41)20-37-10-6-7-11-37)32(40)36-29(16-24(5)39)26-17-27(19-35-18-26)31-22(3)14-28(34)15-23(31)4;1-21(2)16-30(36-20-26(12-13-31(36)38)40-15-14-35(6)7)32(39)34-29(17-23(4)37)25-18-28(24(5)33-19-25)27-11-9-8-10-22(27)3;1-20(2)14-27(36-19-23(9-10-28(36)37)8-7-13-35(5)6)31(40)34-26(16-29(38)39)24-15-25(18-32-17-24)30-21(3)11-12-33-22(30)4;1-19(2)11-27(35-10-8-9-23(30(35)38)18-34(6)7)29(37)33-26(12-22(5)36)24-13-25(17-32-16-24)28-20(3)14-31-15-21(28)4/h8-9,12,14-15,17-19,21,29-30H,6-7,10-11,13,16,20H2,1-5H3,(H,36,40);8-13,18-21,29-30H,14-17H2,1-7H3,(H,34,39);9-12,15,17-20,26-27H,7-8,13-14,16H2,1-6H3,(H,34,40)(H,38,39);8-10,13-17,19,26-27H,11-12,18H2,1-7H3,(H,33,37)/t29-,30?;29-,30-;26-,27?;26-,27-/m0000/s1
InChIKeyBCKHFXBZSSPYJM-PEKWRLIGSA-N
XLogP19.32
TPSA392.44 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002172.80
LogP ≤ 519.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide with MolForge

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Launch Full Analysis

Related Compounds

(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-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146183060
(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-[[2-[4-[4-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-3,5-dimethyl-2-pyridinyl]-2-oxopiperidin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 155374640
(3S)-3-[2-[3-[4-[(1S)-2-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[3-(2,6-dimethylphenyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]-(3-fluoroazetidin-1-yl)methyl]-2,6-dimethylphenyl]-3-pyridinyl]ethyl]amino]-1-(5-methyl-2-oxopiperidin-1-yl)-2-oxoethyl]phenyl]-2,6-dimethylphenyl]-4-pyridinyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 156286430
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide?
The IUPAC name of (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide (CID 157305434) is (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide.
What is the SMILES notation for (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide?
The canonical SMILES for (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide is CC(=O)C[C@H](NC(=O)C(CC(C)C)n1cccc(CN2CCCC2)c1=O)c1cncc(-c2c(C)cc(F)cc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(OCCN(C)C)ccc1=O)c1cnc(C)c(-c2ccccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cccc(CN(C)C)c1=O)c1cncc(-c2c(C)cncc2C)c1.Cc1ccnc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCCN(C)C)ccc2=O)c1.
What is the InChIKey of (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide?
The InChIKey is BCKHFXBZSSPYJM-PEKWRLIGSA-N. The full InChI is InChI=1S/C33H41FN4O3.C32H42N4O4.C31H41N5O4.C30H39N5O3/c1-21(2)13-30(38-12-8-9-25(33(38)41)20-37-10-6-7-11-37)32(40)36-29(16-24(5)39)26-17-27(19-35-18-26)31-22(3)14-28(34)15-23(31)4;1-21(2)16-30(36-20-26(12-13-31(36)38)40-15-14-35(6)7)32(39)34-29(17-23(4)37)25-18-28(24(5)33-19-25)27-11-9-8-10-22(27)3;1-20(2)14-27(36-19-23(9-10-28(36)37)8-7-13-35(5)6)31(40)34-26(16-29(38)39)24-15-25(18-32-17-24)30-21(3)11-12-33-22(30)4;1-19(2)11-27(35-10-8-9-23(30(35)38)18-34(6)7)29(37)33-26(12-22(5)36)24-13-25(17-32-16-24)28-20(3)14-31-15-21(28)4/h8-9,12,14-15,17-19,21,29-30H,6-7,10-11,13,16,20H2,1-5H3,(H,36,40);8-13,18-21,29-30H,14-17H2,1-7H3,(H,34,39);9-12,15,17-20,26-27H,7-8,13-14,16H2,1-6H3,(H,34,40)(H,38,39);8-10,13-17,19,26-27H,11-12,18H2,1-7H3,(H,33,37)/t29-,30?;29-,30-;26-,27?;26-,27-/m0000/s1.
What are the key properties of (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide?
(2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide has a molecular weight of 2172.80 g/mol, XLogP of 19.32, 48 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-oxobutyl]pentanamide;(2S)-2-[3-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(2S)-N-[(1S)-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[2-oxo-3-(pyrrolidin-1-ylmethyl)-1-pyridinyl]pentanamide is sourced from PubChem (CID 157305434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).