(2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine

C214H260F15IN46O40S2 — CID 158545330

IUPAC(2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine
SMILESCCCCCOCCOCCCCCN.CCCCCOCCOCCCCCNC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(N)=O)n2)cc1.CI.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOCCOCCCCCNC(=O)c2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(NCC(F)(F)F)c5)n4)c(C(N)=O)n3)cc2)C(C)(C)C)cc1.NC(=O)c1nn(-c2ccc(C(=O)NCCCCCOCCOCCCC=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.NC(=O)c1nn(-c2ccc(C(=O)NCCCCCOCCOCCCCO)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.NC(=O)c1nn(-c2ccc(C(=O)O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C56H66F3N11O10S.C34H41F3N8O6.C33H39F3N8O7.C33H37F3N8O7.C23H31N3O3S.C22H16F3N7O5.C12H27NO2.CH3I/c1-34-48(81-33-64-34)36-13-10-35(11-14-36)12-19-44(72)43-28-40(71)29-69(43)54(77)49(55(2,3)4)67-46(73)9-8-24-79-26-25-78-23-7-5-6-21-62-51(75)37-15-17-39(18-16-37)70-30-41(47(68-70)50(60)74)65-52(76)42-31-80-53(66-42)38-20-22-61-45(27-38)63-32-56(57,58)59;1-2-3-6-15-49-17-18-50-16-7-4-5-13-40-31(47)23-8-10-25(11-9-23)45-20-26(29(44-45)30(38)46)42-32(48)27-21-51-33(43-27)24-12-14-39-28(19-24)41-22-34(35,36)37;2*34-33(35,36)21-40-27-18-23(10-12-38-27)32-42-26(20-51-32)31(48)41-25-19-44(43-28(25)29(37)46)24-8-6-22(7-9-24)30(47)39-11-2-1-4-14-49-16-17-50-15-5-3-13-45;1-14-20(30-13-25-14)16-8-5-15(6-9-16)7-10-19(28)18-11-17(27)12-26(18)22(29)21(24)23(2,3)4;23-22(24,25)10-28-16-7-12(5-6-27-16)20-30-15(9-37-20)19(34)29-14-8-32(31-17(14)18(26)33)13-3-1-11(2-4-13)21(35)36;1-2-3-6-9-14-11-12-15-10-7-4-5-8-13;1-2/h10-11,13-18,20,22,27,30-31,33,40,43,49,71H,5-9,12,19,21,23-26,28-29,32H2,1-4H3,(H2,60,74)(H,61,63)(H,62,75)(H,65,76)(H,67,73);8-12,14,19-21H,2-7,13,15-18,22H2,1H3,(H2,38,46)(H,39,41)(H,40,47)(H,42,48);6-10,12,18-20,45H,1-5,11,13-17,21H2,(H2,37,46)(H,38,40)(H,39,47)(H,41,48);6-10,12-13,18-20H,1-5,11,14-17,21H2,(H2,37,46)(H,38,40)(H,39,47)(H,41,48);5-6,8-9,13,17-18,21,27H,7,10-12,24H2,1-4H3;1-9H,10H2,(H2,26,33)(H,27,28)(H,29,34)(H,35,36);2-13H2,1H3;1H3/t40-,43?,49-;;;;17-,18?,21-;;;/m1...1.../s1
InChIKeyHPAQQFJSNAOFJH-HDBSFOLSSA-N
MW4592.72 g/mol
LogP29.86
Rot. Bonds117

About (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine

(2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine (PubChem CID 158545330) has the molecular formula C214H260F15IN46O40S2 and a molecular weight of 4592.72 g/mol. Its IUPAC name is (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine.

Molecular Properties

Compound Name(2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine
PubChem CID158545330
Molecular FormulaC214H260F15IN46O40S2
Molecular Weight4592.72 g/mol
Exact Mass4589.80
IUPAC Name(2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine
SMILESCCCCCOCCOCCCCCN.CCCCCOCCOCCCCCNC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(N)=O)n2)cc1.CI.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOCCOCCCCCNC(=O)c2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(NCC(F)(F)F)c5)n4)c(C(N)=O)n3)cc2)C(C)(C)C)cc1.NC(=O)c1nn(-c2ccc(C(=O)NCCCCCOCCOCCCC=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.NC(=O)c1nn(-c2ccc(C(=O)NCCCCCOCCOCCCCO)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.NC(=O)c1nn(-c2ccc(C(=O)O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C56H66F3N11O10S.C34H41F3N8O6.C33H39F3N8O7.C33H37F3N8O7.C23H31N3O3S.C22H16F3N7O5.C12H27NO2.CH3I/c1-34-48(81-33-64-34)36-13-10-35(11-14-36)12-19-44(72)43-28-40(71)29-69(43)54(77)49(55(2,3)4)67-46(73)9-8-24-79-26-25-78-23-7-5-6-21-62-51(75)37-15-17-39(18-16-37)70-30-41(47(68-70)50(60)74)65-52(76)42-31-80-53(66-42)38-20-22-61-45(27-38)63-32-56(57,58)59;1-2-3-6-15-49-17-18-50-16-7-4-5-13-40-31(47)23-8-10-25(11-9-23)45-20-26(29(44-45)30(38)46)42-32(48)27-21-51-33(43-27)24-12-14-39-28(19-24)41-22-34(35,36)37;2*34-33(35,36)21-40-27-18-23(10-12-38-27)32-42-26(20-51-32)31(48)41-25-19-44(43-28(25)29(37)46)24-8-6-22(7-9-24)30(47)39-11-2-1-4-14-49-16-17-50-15-5-3-13-45;1-14-20(30-13-25-14)16-8-5-15(6-9-16)7-10-19(28)18-11-17(27)12-26(18)22(29)21(24)23(2,3)4;23-22(24,25)10-28-16-7-12(5-6-27-16)20-30-15(9-37-20)19(34)29-14-8-32(31-17(14)18(26)33)13-3-1-11(2-4-13)21(35)36;1-2-3-6-9-14-11-12-15-10-7-4-5-8-13;1-2/h10-11,13-18,20,22,27,30-31,33,40,43,49,71H,5-9,12,19,21,23-26,28-29,32H2,1-4H3,(H2,60,74)(H,61,63)(H,62,75)(H,65,76)(H,67,73);8-12,14,19-21H,2-7,13,15-18,22H2,1H3,(H2,38,46)(H,39,41)(H,40,47)(H,42,48);6-10,12,18-20,45H,1-5,11,13-17,21H2,(H2,37,46)(H,38,40)(H,39,47)(H,41,48);6-10,12-13,18-20H,1-5,11,14-17,21H2,(H2,37,46)(H,38,40)(H,39,47)(H,41,48);5-6,8-9,13,17-18,21,27H,7,10-12,24H2,1-4H3;1-9H,10H2,(H2,26,33)(H,27,28)(H,29,34)(H,35,36);2-13H2,1H3;1H3/t40-,43?,49-;;;;17-,18?,21-;;;/m1...1.../s1
InChIKeyHPAQQFJSNAOFJH-HDBSFOLSSA-N
XLogP29.86
TPSA1210.24 Ų
H-Bond Donors26
H-Bond Acceptors70
Rotatable Bonds117
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004592.72
LogP ≤ 529.86
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1070

Analyze (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine?
The IUPAC name of (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine (CID 158545330) is (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine.
What is the SMILES notation for (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine?
The canonical SMILES for (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine is CCCCCOCCOCCCCCN.CCCCCOCCOCCCCCNC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(N)=O)n2)cc1.CI.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOCCOCCCCCNC(=O)c2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(NCC(F)(F)F)c5)n4)c(C(N)=O)n3)cc2)C(C)(C)C)cc1.NC(=O)c1nn(-c2ccc(C(=O)NCCCCCOCCOCCCC=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.NC(=O)c1nn(-c2ccc(C(=O)NCCCCCOCCOCCCCO)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.NC(=O)c1nn(-c2ccc(C(=O)O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.
What is the InChIKey of (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine?
The InChIKey is HPAQQFJSNAOFJH-HDBSFOLSSA-N. The full InChI is InChI=1S/C56H66F3N11O10S.C34H41F3N8O6.C33H39F3N8O7.C33H37F3N8O7.C23H31N3O3S.C22H16F3N7O5.C12H27NO2.CH3I/c1-34-48(81-33-64-34)36-13-10-35(11-14-36)12-19-44(72)43-28-40(71)29-69(43)54(77)49(55(2,3)4)67-46(73)9-8-24-79-26-25-78-23-7-5-6-21-62-51(75)37-15-17-39(18-16-37)70-30-41(47(68-70)50(60)74)65-52(76)42-31-80-53(66-42)38-20-22-61-45(27-38)63-32-56(57,58)59;1-2-3-6-15-49-17-18-50-16-7-4-5-13-40-31(47)23-8-10-25(11-9-23)45-20-26(29(44-45)30(38)46)42-32(48)27-21-51-33(43-27)24-12-14-39-28(19-24)41-22-34(35,36)37;2*34-33(35,36)21-40-27-18-23(10-12-38-27)32-42-26(20-51-32)31(48)41-25-19-44(43-28(25)29(37)46)24-8-6-22(7-9-24)30(47)39-11-2-1-4-14-49-16-17-50-15-5-3-13-45;1-14-20(30-13-25-14)16-8-5-15(6-9-16)7-10-19(28)18-11-17(27)12-26(18)22(29)21(24)23(2,3)4;23-22(24,25)10-28-16-7-12(5-6-27-16)20-30-15(9-37-20)19(34)29-14-8-32(31-17(14)18(26)33)13-3-1-11(2-4-13)21(35)36;1-2-3-6-9-14-11-12-15-10-7-4-5-8-13;1-2/h10-11,13-18,20,22,27,30-31,33,40,43,49,71H,5-9,12,19,21,23-26,28-29,32H2,1-4H3,(H2,60,74)(H,61,63)(H,62,75)(H,65,76)(H,67,73);8-12,14,19-21H,2-7,13,15-18,22H2,1H3,(H2,38,46)(H,39,41)(H,40,47)(H,42,48);6-10,12,18-20,45H,1-5,11,13-17,21H2,(H2,37,46)(H,38,40)(H,39,47)(H,41,48);6-10,12-13,18-20H,1-5,11,14-17,21H2,(H2,37,46)(H,38,40)(H,39,47)(H,41,48);5-6,8-9,13,17-18,21,27H,7,10-12,24H2,1-4H3;1-9H,10H2,(H2,26,33)(H,27,28)(H,29,34)(H,35,36);2-13H2,1H3;1H3/t40-,43?,49-;;;;17-,18?,21-;;;/m1...1.../s1.
What are the key properties of (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine?
(2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine has a molecular weight of 4592.72 g/mol, XLogP of 29.86, 117 rotatable bonds, 26 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[3-carbamoyl-1-[4-[5-[2-(4-hydroxybutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-[4-[[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-[2-(4-oxobutoxy)ethoxy]pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;N-[3-carbamoyl-1-[4-[5-(2-pentoxyethoxy)pentylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;4-[3-carbamoyl-4-[[2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoic acid;iodomethane;5-(2-pentoxyethoxy)pentan-1-amine is sourced from PubChem (CID 158545330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).