(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C194H239BrF10N22O35S7 — CID 158478689

IUPAC(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC.CC(C)(C)OC(=O)CCCC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCN(C(=O)CCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCN(C(=O)CCCC(=O)O)CC4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCN(C(=O)CCCC(=O)OC(C)(C)C)CC4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCNCC4)cc32)c1F.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C51H60F2N6O8S2.C32H39F2N3O6S.C28H31F2N3O6S.C23H25F2N3O3S.C22H30N4O3S.C19H16BrF2NO3S.C9H18N2O2.C9H16O4.CH4/c1-6-22-69(66,67)29-34-14-16-41(52)45(46(34)53)47(63)38-15-17-42-39(38)23-35(27-54-42)57-18-20-58(21-19-57)44(62)9-7-8-36(60)24-40(51(3,4)5)50(65)59-28-37(61)25-43(59)49(64)55-26-32-10-12-33(13-11-32)48-31(2)56-30-68-48;1-5-17-44(41,42)20-21-9-11-25(33)29(30(21)34)31(40)23-10-12-26-24(23)18-22(19-35-26)36-13-15-37(16-14-36)27(38)7-6-8-28(39)43-32(2,3)4;1-2-14-40(38,39)17-18-6-8-22(29)26(27(18)30)28(37)20-7-9-23-21(20)15-19(16-31-23)32-10-12-33(13-11-32)24(34)4-3-5-25(35)36;1-2-11-32(30,31)14-15-3-5-19(24)21(22(15)25)23(29)17-4-6-20-18(17)12-16(13-27-20)28-9-7-26-8-10-28;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-9(2,3)13-8(12)6-4-5-7(10)11;/h10-16,23,27,30,37,40,43,61H,6-9,17-22,24-26,28-29H2,1-5H3,(H,55,64);9-11,18-19H,5-8,12-17,20H2,1-4H3;6-8,15-16H,2-5,9-14,17H2,1H3,(H,35,36);3-5,12-13,26H,2,6-11,14H2,1H3;5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);3-5,8-9H,2,6-7,10H2,1H3;10H,4-7H2,1-3H3;4-6H2,1-3H3,(H,10,11);1H4/t37-,40-,43+;;;;16-,17+,19-;;;;/m1...1..../s1
InChIKeyHHGHMHCPUTWAKX-VFJQBEKFSA-N
MW3933.52 g/mol
LogP27.04
Rot. Bonds62

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 158478689) has the molecular formula C194H239BrF10N22O35S7 and a molecular weight of 3933.52 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID158478689
Molecular FormulaC194H239BrF10N22O35S7
Molecular Weight3933.52 g/mol
Exact Mass3929.47
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC.CC(C)(C)OC(=O)CCCC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCN(C(=O)CCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCN(C(=O)CCCC(=O)O)CC4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCN(C(=O)CCCC(=O)OC(C)(C)C)CC4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCNCC4)cc32)c1F.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C51H60F2N6O8S2.C32H39F2N3O6S.C28H31F2N3O6S.C23H25F2N3O3S.C22H30N4O3S.C19H16BrF2NO3S.C9H18N2O2.C9H16O4.CH4/c1-6-22-69(66,67)29-34-14-16-41(52)45(46(34)53)47(63)38-15-17-42-39(38)23-35(27-54-42)57-18-20-58(21-19-57)44(62)9-7-8-36(60)24-40(51(3,4)5)50(65)59-28-37(61)25-43(59)49(64)55-26-32-10-12-33(13-11-32)48-31(2)56-30-68-48;1-5-17-44(41,42)20-21-9-11-25(33)29(30(21)34)31(40)23-10-12-26-24(23)18-22(19-35-26)36-13-15-37(16-14-36)27(38)7-6-8-28(39)43-32(2,3)4;1-2-14-40(38,39)17-18-6-8-22(29)26(27(18)30)28(37)20-7-9-23-21(20)15-19(16-31-23)32-10-12-33(13-11-32)24(34)4-3-5-25(35)36;1-2-11-32(30,31)14-15-3-5-19(24)21(22(15)25)23(29)17-4-6-20-18(17)12-16(13-27-20)28-9-7-26-8-10-28;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-9(2,3)13-8(12)6-4-5-7(10)11;/h10-16,23,27,30,37,40,43,61H,6-9,17-22,24-26,28-29H2,1-5H3,(H,55,64);9-11,18-19H,5-8,12-17,20H2,1-4H3;6-8,15-16H,2-5,9-14,17H2,1H3,(H,35,36);3-5,12-13,26H,2,6-11,14H2,1H3;5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);3-5,8-9H,2,6-7,10H2,1H3;10H,4-7H2,1-3H3;4-6H2,1-3H3,(H,10,11);1H4/t37-,40-,43+;;;;16-,17+,19-;;;;/m1...1..../s1
InChIKeyHHGHMHCPUTWAKX-VFJQBEKFSA-N
XLogP27.04
TPSA783.34 Ų
H-Bond Donors9
H-Bond Acceptors49
Rotatable Bonds62
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003933.52
LogP ≤ 527.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1049

Analyze (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 158478689) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is C.CC(C)(C)OC(=O)CCCC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCN(C(=O)CCCC(=O)C[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCN(C(=O)CCCC(=O)O)CC4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCN(C(=O)CCCC(=O)OC(C)(C)C)CC4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(N4CCNCC4)cc32)c1F.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is HHGHMHCPUTWAKX-VFJQBEKFSA-N. The full InChI is InChI=1S/C51H60F2N6O8S2.C32H39F2N3O6S.C28H31F2N3O6S.C23H25F2N3O3S.C22H30N4O3S.C19H16BrF2NO3S.C9H18N2O2.C9H16O4.CH4/c1-6-22-69(66,67)29-34-14-16-41(52)45(46(34)53)47(63)38-15-17-42-39(38)23-35(27-54-42)57-18-20-58(21-19-57)44(62)9-7-8-36(60)24-40(51(3,4)5)50(65)59-28-37(61)25-43(59)49(64)55-26-32-10-12-33(13-11-32)48-31(2)56-30-68-48;1-5-17-44(41,42)20-21-9-11-25(33)29(30(21)34)31(40)23-10-12-26-24(23)18-22(19-35-26)36-13-15-37(16-14-36)27(38)7-6-8-28(39)43-32(2,3)4;1-2-14-40(38,39)17-18-6-8-22(29)26(27(18)30)28(37)20-7-9-23-21(20)15-19(16-31-23)32-10-12-33(13-11-32)24(34)4-3-5-25(35)36;1-2-11-32(30,31)14-15-3-5-19(24)21(22(15)25)23(29)17-4-6-20-18(17)12-16(13-27-20)28-9-7-26-8-10-28;1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-9(2,3)13-8(12)6-4-5-7(10)11;/h10-16,23,27,30,37,40,43,61H,6-9,17-22,24-26,28-29H2,1-5H3,(H,55,64);9-11,18-19H,5-8,12-17,20H2,1-4H3;6-8,15-16H,2-5,9-14,17H2,1H3,(H,35,36);3-5,12-13,26H,2,6-11,14H2,1H3;5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);3-5,8-9H,2,6-7,10H2,1H3;10H,4-7H2,1-3H3;4-6H2,1-3H3,(H,10,11);1H4/t37-,40-,43+;;;;16-,17+,19-;;;;/m1...1..../s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 3933.52 g/mol, XLogP of 27.04, 62 rotatable bonds, 9 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(2S,4R)-1-[(2S)-2-tert-butyl-8-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-4,8-dioxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;tert-butyl 5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoate;tert-butyl piperazine-1-carboxylate;5-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]piperazin-1-yl]-5-oxopentanoic acid;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-(3-piperazin-1-yl-7H-cyclopenta[b]pyridin-5-yl)methanone;methane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 158478689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).