N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile

C239H244F18N30O34 — CID 157445779

IUPACN-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile
SMILESCC(=O)Cc1cccc(C#N)c1.CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)c1.CC(NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)NCC(N)=O.CC(NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1)C(N)=O.CCOC(=O)CNC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.CCOC(=O)c1ccc(CC(C(C)=O)c2cccc(C#N)c2)cc1.CCOC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)N)cc1.CCOC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.COC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C35H38F3N5O6.C33H35F3N6O5.C32H33F3N4O5.C31H32F3N5O4.C30H30F3N3O4.C28H26F3N3O4.C20H22N2O2.C20H19NO3.C10H9NO/c1-6-48-30(44)20-41-31(45)22(3)42-32(46)25-12-10-23(11-13-25)17-28(26-9-7-8-24(16-26)18-39)21(2)43-33(47)34(4,5)49-29-15-14-27(19-40-29)35(36,37)38;1-19(42-31(46)32(3,4)47-28-13-12-25(17-39-28)33(34,35)36)26(24-7-5-6-22(14-24)16-37)15-21-8-10-23(11-9-21)30(45)41-20(2)29(44)40-18-27(38)43;1-19(39-30(42)31(3,4)44-27-14-13-25(18-37-27)32(33,34)35)26(24-8-6-7-22(15-24)17-36)16-21-9-11-23(12-10-21)28(40)38-20(2)29(41)43-5;1-18(39-29(42)30(3,4)43-26-13-12-24(17-37-26)31(32,33)34)25(23-7-5-6-21(14-23)16-35)15-20-8-10-22(11-9-20)28(41)38-19(2)27(36)40;1-5-39-27(37)22-11-9-20(10-12-22)16-25(23-8-6-7-21(15-23)17-34)19(2)36-28(38)29(3,4)40-26-14-13-24(18-35-26)30(31,32)33;1-17(34-26(37)27(2,3)38-24-12-11-22(16-33-24)28(29,30)31)23(21-6-4-5-19(13-21)15-32)14-18-7-9-20(10-8-18)25(35)36;2*1-3-24-20(23)17-9-7-15(8-10-17)12-19(14(2)22)18-6-4-5-16(11-18)13-21;1-8(12)5-9-3-2-4-10(6-9)7-11/h7-16,19,21-22,28H,6,17,20H2,1-5H3,(H,41,45)(H,42,46)(H,43,47);5-14,17,19-20,26H,15,18H2,1-4H3,(H2,38,43)(H,40,44)(H,41,45)(H,42,46);6-15,18-20,26H,16H2,1-5H3,(H,38,40)(H,39,42);5-14,17-19,25H,15H2,1-4H3,(H2,36,40)(H,38,41)(H,39,42);6-15,18-19,25H,5,16H2,1-4H3,(H,36,38);4-13,16-17,23H,14H2,1-3H3,(H,34,37)(H,35,36);4-11,14,19H,3,12,22H2,1-2H3;4-11,19H,3,12H2,1-2H3;2-4,6H,5H2,1H3
InChIKeyBSEZKBKUIZERLN-UHFFFAOYSA-N
MW4422.72 g/mol
LogP37.00
Rot. Bonds82

About N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile

N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile (PubChem CID 157445779) has the molecular formula C239H244F18N30O34 and a molecular weight of 4422.72 g/mol. Its IUPAC name is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile.

Molecular Properties

Compound NameN-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile
PubChem CID157445779
Molecular FormulaC239H244F18N30O34
Molecular Weight4422.72 g/mol
Exact Mass4419.80
IUPAC NameN-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile
SMILESCC(=O)Cc1cccc(C#N)c1.CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)c1.CC(NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)NCC(N)=O.CC(NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1)C(N)=O.CCOC(=O)CNC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.CCOC(=O)c1ccc(CC(C(C)=O)c2cccc(C#N)c2)cc1.CCOC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)N)cc1.CCOC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.COC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C35H38F3N5O6.C33H35F3N6O5.C32H33F3N4O5.C31H32F3N5O4.C30H30F3N3O4.C28H26F3N3O4.C20H22N2O2.C20H19NO3.C10H9NO/c1-6-48-30(44)20-41-31(45)22(3)42-32(46)25-12-10-23(11-13-25)17-28(26-9-7-8-24(16-26)18-39)21(2)43-33(47)34(4,5)49-29-15-14-27(19-40-29)35(36,37)38;1-19(42-31(46)32(3,4)47-28-13-12-25(17-39-28)33(34,35)36)26(24-7-5-6-22(14-24)16-37)15-21-8-10-23(11-9-21)30(45)41-20(2)29(44)40-18-27(38)43;1-19(39-30(42)31(3,4)44-27-14-13-25(18-37-27)32(33,34)35)26(24-8-6-7-22(15-24)17-36)16-21-9-11-23(12-10-21)28(40)38-20(2)29(41)43-5;1-18(39-29(42)30(3,4)43-26-13-12-24(17-37-26)31(32,33)34)25(23-7-5-6-21(14-23)16-35)15-20-8-10-22(11-9-20)28(41)38-19(2)27(36)40;1-5-39-27(37)22-11-9-20(10-12-22)16-25(23-8-6-7-21(15-23)17-34)19(2)36-28(38)29(3,4)40-26-14-13-24(18-35-26)30(31,32)33;1-17(34-26(37)27(2,3)38-24-12-11-22(16-33-24)28(29,30)31)23(21-6-4-5-19(13-21)15-32)14-18-7-9-20(10-8-18)25(35)36;2*1-3-24-20(23)17-9-7-15(8-10-17)12-19(14(2)22)18-6-4-5-16(11-18)13-21;1-8(12)5-9-3-2-4-10(6-9)7-11/h7-16,19,21-22,28H,6,17,20H2,1-5H3,(H,41,45)(H,42,46)(H,43,47);5-14,17,19-20,26H,15,18H2,1-4H3,(H2,38,43)(H,40,44)(H,41,45)(H,42,46);6-15,18-20,26H,16H2,1-5H3,(H,38,40)(H,39,42);5-14,17-19,25H,15H2,1-4H3,(H2,36,40)(H,38,41)(H,39,42);6-15,18-19,25H,5,16H2,1-4H3,(H,36,38);4-13,16-17,23H,14H2,1-3H3,(H,34,37)(H,35,36);4-11,14,19H,3,12,22H2,1-2H3;4-11,19H,3,12H2,1-2H3;2-4,6H,5H2,1H3
InChIKeyBSEZKBKUIZERLN-UHFFFAOYSA-N
XLogP37.00
TPSA1011.17 Ų
H-Bond Donors16
H-Bond Acceptors49
Rotatable Bonds82
Heavy Atoms321
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004422.72
LogP ≤ 537.00
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1049

Analyze N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile?
The IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile (CID 157445779) is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile.
What is the SMILES notation for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile?
The canonical SMILES for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile is CC(=O)Cc1cccc(C#N)c1.CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)c1.CC(NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)NCC(N)=O.CC(NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1)C(N)=O.CCOC(=O)CNC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.CCOC(=O)c1ccc(CC(C(C)=O)c2cccc(C#N)c2)cc1.CCOC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)N)cc1.CCOC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.COC(=O)C(C)NC(=O)c1ccc(CC(c2cccc(C#N)c2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile?
The InChIKey is BSEZKBKUIZERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O6.C33H35F3N6O5.C32H33F3N4O5.C31H32F3N5O4.C30H30F3N3O4.C28H26F3N3O4.C20H22N2O2.C20H19NO3.C10H9NO/c1-6-48-30(44)20-41-31(45)22(3)42-32(46)25-12-10-23(11-13-25)17-28(26-9-7-8-24(16-26)18-39)21(2)43-33(47)34(4,5)49-29-15-14-27(19-40-29)35(36,37)38;1-19(42-31(46)32(3,4)47-28-13-12-25(17-39-28)33(34,35)36)26(24-7-5-6-22(14-24)16-37)15-21-8-10-23(11-9-21)30(45)41-20(2)29(44)40-18-27(38)43;1-19(39-30(42)31(3,4)44-27-14-13-25(18-37-27)32(33,34)35)26(24-8-6-7-22(15-24)17-36)16-21-9-11-23(12-10-21)28(40)38-20(2)29(41)43-5;1-18(39-29(42)30(3,4)43-26-13-12-24(17-37-26)31(32,33)34)25(23-7-5-6-21(14-23)16-35)15-20-8-10-22(11-9-20)28(41)38-19(2)27(36)40;1-5-39-27(37)22-11-9-20(10-12-22)16-25(23-8-6-7-21(15-23)17-34)19(2)36-28(38)29(3,4)40-26-14-13-24(18-35-26)30(31,32)33;1-17(34-26(37)27(2,3)38-24-12-11-22(16-33-24)28(29,30)31)23(21-6-4-5-19(13-21)15-32)14-18-7-9-20(10-8-18)25(35)36;2*1-3-24-20(23)17-9-7-15(8-10-17)12-19(14(2)22)18-6-4-5-16(11-18)13-21;1-8(12)5-9-3-2-4-10(6-9)7-11/h7-16,19,21-22,28H,6,17,20H2,1-5H3,(H,41,45)(H,42,46)(H,43,47);5-14,17,19-20,26H,15,18H2,1-4H3,(H2,38,43)(H,40,44)(H,41,45)(H,42,46);6-15,18-20,26H,16H2,1-5H3,(H,38,40)(H,39,42);5-14,17-19,25H,15H2,1-4H3,(H2,36,40)(H,38,41)(H,39,42);6-15,18-19,25H,5,16H2,1-4H3,(H,36,38);4-13,16-17,23H,14H2,1-3H3,(H,34,37)(H,35,36);4-11,14,19H,3,12,22H2,1-2H3;4-11,19H,3,12H2,1-2H3;2-4,6H,5H2,1H3.
What are the key properties of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile?
N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile has a molecular weight of 4422.72 g/mol, XLogP of 37.00, 82 rotatable bonds, 16 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;N-(1-amino-1-oxopropan-2-yl)-4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzamide;4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid;ethyl 4-[3-amino-2-(3-cyanophenyl)butyl]benzoate;ethyl 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoate;ethyl 2-[2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoylamino]acetate;ethyl 4-[2-(3-cyanophenyl)-3-oxobutyl]benzoate;methyl 2-[[4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoyl]amino]propanoate;3-(2-oxopropyl)benzonitrile is sourced from PubChem (CID 157445779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).