tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide

C252H307F10N23O40S — CID 158224861

IUPACtert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide
SMILESCC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1cccc2cccnc12.CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1ccccc1F.CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1ccccn1.CC(C)(C)NC(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.C[C@H](CC(=O)OC(C)(C)C)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2ccccc2F)no1.Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2ccccn2)no1.Cc1ccc(C(=O)CCCNC(=O)[C@@H](CC(=O)CCc2ccc(F)cc2)CC(=O)NC(C)(C)C)c2ccccc12.Cc1ccc(S(=O)(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2cc(-c3ccccc3)ccn2)cc1
InChIInChI=1S/C33H39FN2O4.C31H36FN3O4.C31H37N3O5S.C30H38F2N2O5.C28H34F2N2O4.C27H34FN3O4.C25H29F2NO4.C24H30FN3O5.C23H30N4O5/c1-22-11-18-29(28-9-6-5-8-27(22)28)30(38)10-7-19-35-32(40)24(21-31(39)36-33(2,3)4)20-26(37)17-14-23-12-15-25(34)16-13-23;1-31(2,3)35-28(38)20-23(19-25(36)16-13-21-11-14-24(32)15-12-21)30(39)34-18-6-10-27(37)26-9-4-7-22-8-5-17-33-29(22)26;1-22-12-14-26(15-13-22)40(38,39)21-25(20-29(36)34-31(2,3)4)30(37)33-17-8-11-28(35)27-19-24(16-18-32-27)23-9-6-5-7-10-23;1-29(2,3)34-26(36)17-20(18-27(37)39-30(4,5)6)28(38)33-15-9-12-25(35)22-16-19(13-14-24(22)32)21-10-7-8-11-23(21)31;1-28(2,3)32-26(35)18-20(17-22(33)15-12-19-10-13-21(29)14-11-19)27(36)31-16-6-9-25(34)23-7-4-5-8-24(23)30;1-27(2,3)31-25(34)18-20(17-22(32)14-11-19-9-12-21(28)13-10-19)26(35)30-16-6-8-24(33)23-7-4-5-15-29-23;1-16(14-23(30)32-25(2,3)4)24(31)28-13-7-10-22(29)19-15-17(11-12-21(19)27)18-8-5-6-9-20(18)26;1-15-12-19(28-33-15)21(30)13-16(14-22(31)27-24(2,3)4)23(32)26-11-7-10-20(29)17-8-5-6-9-18(17)25;1-15-12-18(27-32-15)20(29)13-16(14-21(30)26-23(2,3)4)22(31)25-11-7-9-19(28)17-8-5-6-10-24-17/h5-6,8-9,11-13,15-16,18,24H,7,10,14,17,19-21H2,1-4H3,(H,35,40)(H,36,39);4-5,7-9,11-12,14-15,17,23H,6,10,13,16,18-20H2,1-3H3,(H,34,39)(H,35,38);5-7,9-10,12-16,18-19,25H,8,11,17,20-21H2,1-4H3,(H,33,37)(H,34,36);7-8,10-11,13-14,16,20H,9,12,15,17-18H2,1-6H3,(H,33,38)(H,34,36);4-5,7-8,10-11,13-14,20H,6,9,12,15-18H2,1-3H3,(H,31,36)(H,32,35);4-5,7,9-10,12-13,15,20H,6,8,11,14,16-18H2,1-3H3,(H,30,35)(H,31,34);5-6,8-9,11-12,15-16H,7,10,13-14H2,1-4H3,(H,28,31);5-6,8-9,12,16H,7,10-11,13-14H2,1-4H3,(H,26,32)(H,27,31);5-6,8,10,12,16H,7,9,11,13-14H2,1-4H3,(H,25,31)(H,26,30)/t24-;23-;25-;3*20-;3*16-/m001100100/s1
InChIKeyGDRDZUHEZKQKRR-GMVCOJSMSA-N
MW4520.40 g/mol
LogP40.23
Rot. Bonds106

About tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide

tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide (PubChem CID 158224861) has the molecular formula C252H307F10N23O40S and a molecular weight of 4520.40 g/mol. Its IUPAC name is tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide.

Molecular Properties

Compound Nametert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide
PubChem CID158224861
Molecular FormulaC252H307F10N23O40S
Molecular Weight4520.40 g/mol
Exact Mass4517.23
IUPAC Nametert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide
SMILESCC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1cccc2cccnc12.CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1ccccc1F.CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1ccccn1.CC(C)(C)NC(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.C[C@H](CC(=O)OC(C)(C)C)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2ccccc2F)no1.Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2ccccn2)no1.Cc1ccc(C(=O)CCCNC(=O)[C@@H](CC(=O)CCc2ccc(F)cc2)CC(=O)NC(C)(C)C)c2ccccc12.Cc1ccc(S(=O)(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2cc(-c3ccccc3)ccn2)cc1
InChIInChI=1S/C33H39FN2O4.C31H36FN3O4.C31H37N3O5S.C30H38F2N2O5.C28H34F2N2O4.C27H34FN3O4.C25H29F2NO4.C24H30FN3O5.C23H30N4O5/c1-22-11-18-29(28-9-6-5-8-27(22)28)30(38)10-7-19-35-32(40)24(21-31(39)36-33(2,3)4)20-26(37)17-14-23-12-15-25(34)16-13-23;1-31(2,3)35-28(38)20-23(19-25(36)16-13-21-11-14-24(32)15-12-21)30(39)34-18-6-10-27(37)26-9-4-7-22-8-5-17-33-29(22)26;1-22-12-14-26(15-13-22)40(38,39)21-25(20-29(36)34-31(2,3)4)30(37)33-17-8-11-28(35)27-19-24(16-18-32-27)23-9-6-5-7-10-23;1-29(2,3)34-26(36)17-20(18-27(37)39-30(4,5)6)28(38)33-15-9-12-25(35)22-16-19(13-14-24(22)32)21-10-7-8-11-23(21)31;1-28(2,3)32-26(35)18-20(17-22(33)15-12-19-10-13-21(29)14-11-19)27(36)31-16-6-9-25(34)23-7-4-5-8-24(23)30;1-27(2,3)31-25(34)18-20(17-22(32)14-11-19-9-12-21(28)13-10-19)26(35)30-16-6-8-24(33)23-7-4-5-15-29-23;1-16(14-23(30)32-25(2,3)4)24(31)28-13-7-10-22(29)19-15-17(11-12-21(19)27)18-8-5-6-9-20(18)26;1-15-12-19(28-33-15)21(30)13-16(14-22(31)27-24(2,3)4)23(32)26-11-7-10-20(29)17-8-5-6-9-18(17)25;1-15-12-18(27-32-15)20(29)13-16(14-21(30)26-23(2,3)4)22(31)25-11-7-9-19(28)17-8-5-6-10-24-17/h5-6,8-9,11-13,15-16,18,24H,7,10,14,17,19-21H2,1-4H3,(H,35,40)(H,36,39);4-5,7-9,11-12,14-15,17,23H,6,10,13,16,18-20H2,1-3H3,(H,34,39)(H,35,38);5-7,9-10,12-16,18-19,25H,8,11,17,20-21H2,1-4H3,(H,33,37)(H,34,36);7-8,10-11,13-14,16,20H,9,12,15,17-18H2,1-6H3,(H,33,38)(H,34,36);4-5,7-8,10-11,13-14,20H,6,9,12,15-18H2,1-3H3,(H,31,36)(H,32,35);4-5,7,9-10,12-13,15,20H,6,8,11,14,16-18H2,1-3H3,(H,30,35)(H,31,34);5-6,8-9,11-12,15-16H,7,10,13-14H2,1-4H3,(H,28,31);5-6,8-9,12,16H,7,10-11,13-14H2,1-4H3,(H,26,32)(H,27,31);5-6,8,10,12,16H,7,9,11,13-14H2,1-4H3,(H,25,31)(H,26,30)/t24-;23-;25-;3*20-;3*16-/m001100100/s1
InChIKeyGDRDZUHEZKQKRR-GMVCOJSMSA-N
XLogP40.23
TPSA941.11 Ų
H-Bond Donors17
H-Bond Acceptors46
Rotatable Bonds106
Heavy Atoms326
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004520.40
LogP ≤ 540.23
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1046

Analyze tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide?
The IUPAC name of tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide (CID 158224861) is tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide.
What is the SMILES notation for tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide?
The canonical SMILES for tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide is CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1cccc2cccnc12.CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1ccccc1F.CC(C)(C)NC(=O)C[C@H](CC(=O)CCc1ccc(F)cc1)C(=O)NCCCC(=O)c1ccccn1.CC(C)(C)NC(=O)C[C@H](CC(=O)OC(C)(C)C)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.C[C@H](CC(=O)OC(C)(C)C)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2ccccc2F)no1.Cc1cc(C(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2ccccn2)no1.Cc1ccc(C(=O)CCCNC(=O)[C@@H](CC(=O)CCc2ccc(F)cc2)CC(=O)NC(C)(C)C)c2ccccc12.Cc1ccc(S(=O)(=O)C[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCCC(=O)c2cc(-c3ccccc3)ccn2)cc1.
What is the InChIKey of tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide?
The InChIKey is GDRDZUHEZKQKRR-GMVCOJSMSA-N. The full InChI is InChI=1S/C33H39FN2O4.C31H36FN3O4.C31H37N3O5S.C30H38F2N2O5.C28H34F2N2O4.C27H34FN3O4.C25H29F2NO4.C24H30FN3O5.C23H30N4O5/c1-22-11-18-29(28-9-6-5-8-27(22)28)30(38)10-7-19-35-32(40)24(21-31(39)36-33(2,3)4)20-26(37)17-14-23-12-15-25(34)16-13-23;1-31(2,3)35-28(38)20-23(19-25(36)16-13-21-11-14-24(32)15-12-21)30(39)34-18-6-10-27(37)26-9-4-7-22-8-5-17-33-29(22)26;1-22-12-14-26(15-13-22)40(38,39)21-25(20-29(36)34-31(2,3)4)30(37)33-17-8-11-28(35)27-19-24(16-18-32-27)23-9-6-5-7-10-23;1-29(2,3)34-26(36)17-20(18-27(37)39-30(4,5)6)28(38)33-15-9-12-25(35)22-16-19(13-14-24(22)32)21-10-7-8-11-23(21)31;1-28(2,3)32-26(35)18-20(17-22(33)15-12-19-10-13-21(29)14-11-19)27(36)31-16-6-9-25(34)23-7-4-5-8-24(23)30;1-27(2,3)31-25(34)18-20(17-22(32)14-11-19-9-12-21(28)13-10-19)26(35)30-16-6-8-24(33)23-7-4-5-15-29-23;1-16(14-23(30)32-25(2,3)4)24(31)28-13-7-10-22(29)19-15-17(11-12-21(19)27)18-8-5-6-9-20(18)26;1-15-12-19(28-33-15)21(30)13-16(14-22(31)27-24(2,3)4)23(32)26-11-7-10-20(29)17-8-5-6-9-18(17)25;1-15-12-18(27-32-15)20(29)13-16(14-21(30)26-23(2,3)4)22(31)25-11-7-9-19(28)17-8-5-6-10-24-17/h5-6,8-9,11-13,15-16,18,24H,7,10,14,17,19-21H2,1-4H3,(H,35,40)(H,36,39);4-5,7-9,11-12,14-15,17,23H,6,10,13,16,18-20H2,1-3H3,(H,34,39)(H,35,38);5-7,9-10,12-16,18-19,25H,8,11,17,20-21H2,1-4H3,(H,33,37)(H,34,36);7-8,10-11,13-14,16,20H,9,12,15,17-18H2,1-6H3,(H,33,38)(H,34,36);4-5,7-8,10-11,13-14,20H,6,9,12,15-18H2,1-3H3,(H,31,36)(H,32,35);4-5,7,9-10,12-13,15,20H,6,8,11,14,16-18H2,1-3H3,(H,30,35)(H,31,34);5-6,8-9,11-12,15-16H,7,10,13-14H2,1-4H3,(H,28,31);5-6,8-9,12,16H,7,10-11,13-14H2,1-4H3,(H,26,32)(H,27,31);5-6,8,10,12,16H,7,9,11,13-14H2,1-4H3,(H,25,31)(H,26,30)/t24-;23-;25-;3*20-;3*16-/m001100100/s1.
What are the key properties of tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide?
tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide has a molecular weight of 4520.40 g/mol, XLogP of 40.23, 106 rotatable bonds, 17 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-5-(tert-butylamino)-3-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]carbamoyl]-5-oxopentanoate;tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[4-(4-fluorophenyl)-2-oxobutyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-[4-(4-methylnaphthalen-1-yl)-4-oxobutyl]butanediamide;(2S)-N'-tert-butyl-N-[4-(2-fluorophenyl)-4-oxobutyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[4-(4-fluorophenyl)-2-oxobutyl]-N-(4-oxo-4-quinolin-8-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-(4-oxo-4-pyridin-2-ylbutyl)butanediamide;(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylmethyl]-N-[4-oxo-4-(4-phenyl-2-pyridinyl)butyl]butanediamide is sourced from PubChem (CID 158224861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).