(3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide

C251H320ClF2N31O29 — CID 159919002

IUPAC(3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide
SMILESCC(=O)C[C@H](CC(=O)C(CC(C)C)n1ccc(CCN(C)C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(C(F)(F)CN(C)C)ccc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN(C)C)ccc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CN(C)C)c(C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc2c(cc1=O)CCN(C)C2)c1cncc(-c2c(C)cccc2C)c1.COC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cncc(-c2c(C)cccc2C)c1)n1cccc(CCN(C)C)c1=O.COc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)ccc2=O)c1.Cc1cccc(Cl)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cccc(CCN(C)C)c2=O)c1
InChIInChI=1S/C33H43N3O3.C32H40F2N4O3.C32H40N4O3.2C32H42N4O3.C31H40N4O5.C30H37ClN4O4.C29H36N4O5/c1-22(2)15-30(36-14-12-26(17-32(36)39)11-13-35(6)7)31(38)19-27(16-25(5)37)28-18-29(21-34-20-28)33-23(3)9-8-10-24(33)4;1-20(2)13-28(38-18-26(11-12-29(38)40)32(33,34)19-37(6)7)31(41)36-27(14-23(5)39)24-15-25(17-35-16-24)30-21(3)9-8-10-22(30)4;1-20(2)12-29(36-19-27-18-35(6)11-10-24(27)15-30(36)38)32(39)34-28(13-23(5)37)25-14-26(17-33-16-25)31-21(3)8-7-9-22(31)4;1-20(2)12-29(36-19-27(18-35(7)8)23(5)13-30(36)38)32(39)34-28(14-24(6)37)25-15-26(17-33-16-25)31-21(3)10-9-11-22(31)4;1-21(2)15-29(36-20-25(11-12-30(36)38)13-14-35(6)7)32(39)34-28(16-24(5)37)26-17-27(19-33-18-26)31-22(3)9-8-10-23(31)4;1-20(2)14-26(35-19-22(10-11-28(35)36)12-13-34(4)5)31(39)33-25(16-29(37)38)23-15-24(18-32-17-23)30-21(3)8-7-9-27(30)40-6;1-19(2)14-26(35-12-7-9-21(30(35)39)11-13-34(4)5)29(38)33-25(16-27(36)37)22-15-23(18-32-17-22)28-20(3)8-6-10-24(28)31;1-19-8-6-9-20(2)27(19)23-14-22(16-30-17-23)24(15-26(34)35)31-28(36)25(18-38-5)33-12-7-10-21(29(33)37)11-13-32(3)4/h8-10,12,14,17-18,20-22,27,30H,11,13,15-16,19H2,1-7H3;8-12,15-18,20,27-28H,13-14,19H2,1-7H3,(H,36,41);7-9,14-17,19-20,28-29H,10-13,18H2,1-6H3,(H,34,39);9-11,13,15-17,19-20,28-29H,12,14,18H2,1-8H3,(H,34,39);8-12,17-21,28-29H,13-16H2,1-7H3,(H,34,39);7-11,15,17-20,25-26H,12-14,16H2,1-6H3,(H,33,39)(H,37,38);6-10,12,15,17-19,25-26H,11,13-14,16H2,1-5H3,(H,33,38)(H,36,37);6-10,12,14,16-17,24-25H,11,13,15,18H2,1-5H3,(H,31,36)(H,34,35)/t27-,30?;27-,28-;3*28-,29-;2*25-,26-;24-,25-/m10000000/s1
InChIKeyNYDUEZVDASSGLM-SFGFAEKWSA-N
MW4308.96 g/mol
LogP39.16
Rot. Bonds94

About (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide

(3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide (PubChem CID 159919002) has the molecular formula C251H320ClF2N31O29 and a molecular weight of 4308.96 g/mol. Its IUPAC name is (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide.

Molecular Properties

Compound Name(3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide
PubChem CID159919002
Molecular FormulaC251H320ClF2N31O29
Molecular Weight4308.96 g/mol
Exact Mass4305.42
IUPAC Name(3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide
SMILESCC(=O)C[C@H](CC(=O)C(CC(C)C)n1ccc(CCN(C)C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(C(F)(F)CN(C)C)ccc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN(C)C)ccc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CN(C)C)c(C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc2c(cc1=O)CCN(C)C2)c1cncc(-c2c(C)cccc2C)c1.COC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cncc(-c2c(C)cccc2C)c1)n1cccc(CCN(C)C)c1=O.COc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)ccc2=O)c1.Cc1cccc(Cl)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cccc(CCN(C)C)c2=O)c1
InChIInChI=1S/C33H43N3O3.C32H40F2N4O3.C32H40N4O3.2C32H42N4O3.C31H40N4O5.C30H37ClN4O4.C29H36N4O5/c1-22(2)15-30(36-14-12-26(17-32(36)39)11-13-35(6)7)31(38)19-27(16-25(5)37)28-18-29(21-34-20-28)33-23(3)9-8-10-24(33)4;1-20(2)13-28(38-18-26(11-12-29(38)40)32(33,34)19-37(6)7)31(41)36-27(14-23(5)39)24-15-25(17-35-16-24)30-21(3)9-8-10-22(30)4;1-20(2)12-29(36-19-27-18-35(6)11-10-24(27)15-30(36)38)32(39)34-28(13-23(5)37)25-14-26(17-33-16-25)31-21(3)8-7-9-22(31)4;1-20(2)12-29(36-19-27(18-35(7)8)23(5)13-30(36)38)32(39)34-28(14-24(6)37)25-15-26(17-33-16-25)31-21(3)10-9-11-22(31)4;1-21(2)15-29(36-20-25(11-12-30(36)38)13-14-35(6)7)32(39)34-28(16-24(5)37)26-17-27(19-33-18-26)31-22(3)9-8-10-23(31)4;1-20(2)14-26(35-19-22(10-11-28(35)36)12-13-34(4)5)31(39)33-25(16-29(37)38)23-15-24(18-32-17-23)30-21(3)8-7-9-27(30)40-6;1-19(2)14-26(35-12-7-9-21(30(35)39)11-13-34(4)5)29(38)33-25(16-27(36)37)22-15-23(18-32-17-22)28-20(3)8-6-10-24(28)31;1-19-8-6-9-20(2)27(19)23-14-22(16-30-17-23)24(15-26(34)35)31-28(36)25(18-38-5)33-12-7-10-21(29(33)37)11-13-32(3)4/h8-10,12,14,17-18,20-22,27,30H,11,13,15-16,19H2,1-7H3;8-12,15-18,20,27-28H,13-14,19H2,1-7H3,(H,36,41);7-9,14-17,19-20,28-29H,10-13,18H2,1-6H3,(H,34,39);9-11,13,15-17,19-20,28-29H,12,14,18H2,1-8H3,(H,34,39);8-12,17-21,28-29H,13-16H2,1-7H3,(H,34,39);7-11,15,17-20,25-26H,12-14,16H2,1-6H3,(H,33,39)(H,37,38);6-10,12,15,17-19,25-26H,11,13-14,16H2,1-5H3,(H,33,38)(H,36,37);6-10,12,14,16-17,24-25H,11,13,15,18H2,1-5H3,(H,31,36)(H,34,35)/t27-,30?;27-,28-;3*28-,29-;2*25-,26-;24-,25-/m10000000/s1
InChIKeyNYDUEZVDASSGLM-SFGFAEKWSA-N
XLogP39.16
TPSA741.52 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds94
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004308.96
LogP ≤ 539.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Analyze (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide with MolForge

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What is the IUPAC name of (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide?
The IUPAC name of (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide (CID 159919002) is (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide.
What is the SMILES notation for (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide?
The canonical SMILES for (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide is CC(=O)C[C@H](CC(=O)C(CC(C)C)n1ccc(CCN(C)C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(C(F)(F)CN(C)C)ccc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN(C)C)ccc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CN(C)C)c(C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc2c(cc1=O)CCN(C)C2)c1cncc(-c2c(C)cccc2C)c1.COC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cncc(-c2c(C)cccc2C)c1)n1cccc(CCN(C)C)c1=O.COc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)ccc2=O)c1.Cc1cccc(Cl)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cccc(CCN(C)C)c2=O)c1.
What is the InChIKey of (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide?
The InChIKey is NYDUEZVDASSGLM-SFGFAEKWSA-N. The full InChI is InChI=1S/C33H43N3O3.C32H40F2N4O3.C32H40N4O3.2C32H42N4O3.C31H40N4O5.C30H37ClN4O4.C29H36N4O5/c1-22(2)15-30(36-14-12-26(17-32(36)39)11-13-35(6)7)31(38)19-27(16-25(5)37)28-18-29(21-34-20-28)33-23(3)9-8-10-24(33)4;1-20(2)13-28(38-18-26(11-12-29(38)40)32(33,34)19-37(6)7)31(41)36-27(14-23(5)39)24-15-25(17-35-16-24)30-21(3)9-8-10-22(30)4;1-20(2)12-29(36-19-27-18-35(6)11-10-24(27)15-30(36)38)32(39)34-28(13-23(5)37)25-14-26(17-33-16-25)31-21(3)8-7-9-22(31)4;1-20(2)12-29(36-19-27(18-35(7)8)23(5)13-30(36)38)32(39)34-28(14-24(6)37)25-15-26(17-33-16-25)31-21(3)10-9-11-22(31)4;1-21(2)15-29(36-20-25(11-12-30(36)38)13-14-35(6)7)32(39)34-28(16-24(5)37)26-17-27(19-33-18-26)31-22(3)9-8-10-23(31)4;1-20(2)14-26(35-19-22(10-11-28(35)36)12-13-34(4)5)31(39)33-25(16-29(37)38)23-15-24(18-32-17-23)30-21(3)8-7-9-27(30)40-6;1-19(2)14-26(35-12-7-9-21(30(35)39)11-13-34(4)5)29(38)33-25(16-27(36)37)22-15-23(18-32-17-22)28-20(3)8-6-10-24(28)31;1-19-8-6-9-20(2)27(19)23-14-22(16-30-17-23)24(15-26(34)35)31-28(36)25(18-38-5)33-12-7-10-21(29(33)37)11-13-32(3)4/h8-10,12,14,17-18,20-22,27,30H,11,13,15-16,19H2,1-7H3;8-12,15-18,20,27-28H,13-14,19H2,1-7H3,(H,36,41);7-9,14-17,19-20,28-29H,10-13,18H2,1-6H3,(H,34,39);9-11,13,15-17,19-20,28-29H,12,14,18H2,1-8H3,(H,34,39);8-12,17-21,28-29H,13-16H2,1-7H3,(H,34,39);7-11,15,17-20,25-26H,12-14,16H2,1-6H3,(H,33,39)(H,37,38);6-10,12,15,17-19,25-26H,11,13-14,16H2,1-5H3,(H,33,38)(H,36,37);6-10,12,14,16-17,24-25H,11,13,15,18H2,1-5H3,(H,31,36)(H,34,35)/t27-,30?;27-,28-;3*28-,29-;2*25-,26-;24-,25-/m10000000/s1.
What are the key properties of (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide?
(3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide has a molecular weight of 4308.96 g/mol, XLogP of 39.16, 94 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2-chloro-6-methylphenyl)-3-pyridinyl]-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;(2S)-2-[5-[2-(dimethylamino)-1,1-difluoroethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(4R,7R)-7-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-[5-(2,6-dimethylphenyl)-3-pyridinyl]-9-methyldecane-2,6-dione;(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(3S)-3-[[(2S)-2-[3-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]propanoic acid;(2S)-2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(7-methyl-3-oxo-6,8-dihydro-5H-2,7-naphthyridin-2-yl)pentanamide is sourced from PubChem (CID 159919002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).