sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride

C147H168F16N25NaO32S5 — CID 159530669

IUPACsodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)CN(C(=O)OC(C)(C)C)c1nnc(-c2ccc([N+](=O)[O-])c(F)c2)s1.CC(C)(C)OC(=O)N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1.CCOC(=O)C(C(=O)OCC)c1cc(-c2nnc(N(C[C@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)ccc1[N+](=O)[O-].CCOC(=O)CC(=O)OCC.CCOC(=O)Cc1cc(-c2nnc(N(C[C@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)ccc1[N+](=O)[O-].N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1.[H-].[Na+]
InChIInChI=1S/C35H42F3N5O10S.C32H38F3N5O8S.C28H31F4N5O6S.C25H26F3N5O3S.C20H18F3N5OS.C7H12O4.Na.H/c1-9-50-28(44)26(29(45)51-10-2)24-18-21(13-16-25(24)43(48)49)27-40-41-30(54-27)42(32(47)53-34(6,7)8)19-23(39-31(46)52-33(3,4)5)17-20-11-14-22(15-12-20)35(36,37)38;1-8-46-25(41)17-21-16-20(11-14-24(21)40(44)45)26-37-38-27(49-26)39(29(43)48-31(5,6)7)18-23(36-28(42)47-30(2,3)4)15-19-9-12-22(13-10-19)32(33,34)35;1-26(2,3)42-24(38)33-19(13-16-7-10-18(11-8-16)28(30,31)32)15-36(25(39)43-27(4,5)6)23-35-34-22(44-23)17-9-12-21(37(40)41)20(29)14-17;1-24(2,3)36-23(35)30-18(10-14-4-7-17(8-5-14)25(26,27)28)13-29-22-33-32-21(37-22)15-6-9-19-16(11-15)12-20(34)31-19;21-20(22,23)14-4-1-11(2-5-14)7-15(24)10-25-19-28-27-18(30-19)12-3-6-16-13(8-12)9-17(29)26-16;1-3-10-6(8)5-7(9)11-4-2;;/h11-16,18,23,26H,9-10,17,19H2,1-8H3,(H,39,46);9-14,16,23H,8,15,17-18H2,1-7H3,(H,36,42);7-12,14,19H,13,15H2,1-6H3,(H,33,38);4-9,11,18H,10,12-13H2,1-3H3,(H,29,33)(H,30,35)(H,31,34);1-6,8,15H,7,9-10,24H2,(H,25,28)(H,26,29);3-5H2,1-2H3;;/q;;;;;;+1;-1/t2*23-;19-;18-;15-;;;/m00000.../s1
InChIKeyPFNMVSPNUWWBQT-ZNEQCPCTSA-N
MW3284.40 g/mol
LogP28.07
Rot. Bonds49

About sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride

sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride (PubChem CID 159530669) has the molecular formula C147H168F16N25NaO32S5 and a molecular weight of 3284.40 g/mol. Its IUPAC name is sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride.

Molecular Properties

Compound Namesodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride
PubChem CID159530669
Molecular FormulaC147H168F16N25NaO32S5
Molecular Weight3284.40 g/mol
Exact Mass3282.05
IUPAC Namesodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)CN(C(=O)OC(C)(C)C)c1nnc(-c2ccc([N+](=O)[O-])c(F)c2)s1.CC(C)(C)OC(=O)N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1.CCOC(=O)C(C(=O)OCC)c1cc(-c2nnc(N(C[C@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)ccc1[N+](=O)[O-].CCOC(=O)CC(=O)OCC.CCOC(=O)Cc1cc(-c2nnc(N(C[C@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)ccc1[N+](=O)[O-].N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1.[H-].[Na+]
InChIInChI=1S/C35H42F3N5O10S.C32H38F3N5O8S.C28H31F4N5O6S.C25H26F3N5O3S.C20H18F3N5OS.C7H12O4.Na.H/c1-9-50-28(44)26(29(45)51-10-2)24-18-21(13-16-25(24)43(48)49)27-40-41-30(54-27)42(32(47)53-34(6,7)8)19-23(39-31(46)52-33(3,4)5)17-20-11-14-22(15-12-20)35(36,37)38;1-8-46-25(41)17-21-16-20(11-14-24(21)40(44)45)26-37-38-27(49-26)39(29(43)48-31(5,6)7)18-23(36-28(42)47-30(2,3)4)15-19-9-12-22(13-10-19)32(33,34)35;1-26(2,3)42-24(38)33-19(13-16-7-10-18(11-8-16)28(30,31)32)15-36(25(39)43-27(4,5)6)23-35-34-22(44-23)17-9-12-21(37(40)41)20(29)14-17;1-24(2,3)36-23(35)30-18(10-14-4-7-17(8-5-14)25(26,27)28)13-29-22-33-32-21(37-22)15-6-9-19-16(11-15)12-20(34)31-19;21-20(22,23)14-4-1-11(2-5-14)7-15(24)10-25-19-28-27-18(30-19)12-3-6-16-13(8-12)9-17(29)26-16;1-3-10-6(8)5-7(9)11-4-2;;/h11-16,18,23,26H,9-10,17,19H2,1-8H3,(H,39,46);9-14,16,23H,8,15,17-18H2,1-7H3,(H,36,42);7-12,14,19H,13,15H2,1-6H3,(H,33,38);4-9,11,18H,10,12-13H2,1-3H3,(H,29,33)(H,30,35)(H,31,34);1-6,8,15H,7,9-10,24H2,(H,25,28)(H,26,29);3-5H2,1-2H3;;/q;;;;;;+1;-1/t2*23-;19-;18-;15-;;;/m00000.../s1
InChIKeyPFNMVSPNUWWBQT-ZNEQCPCTSA-N
XLogP28.07
TPSA740.04 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds49
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003284.40
LogP ≤ 528.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride with MolForge

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Related Compounds

[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 67089434
N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 154341904
5-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 74080228
5-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethyl)-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 87647509
5-[5-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,2,4-thiadiazol-3-yl]-1,3-dihydroindol-2-one
CID 67062627
[1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 68992270
5-[2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 76571251
6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
CID 87647766
(2R)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67091771
5-[2-[[2-amino-3-(4-hydroxyphenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 76571332
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11524833
(2S)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine;hydrochloride
CID 171932288

Frequently Asked Questions

What is the IUPAC name of sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride?
The IUPAC name of sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride (CID 159530669) is sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride.
What is the SMILES notation for sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride?
The canonical SMILES for sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)CN(C(=O)OC(C)(C)C)c1nnc(-c2ccc([N+](=O)[O-])c(F)c2)s1.CC(C)(C)OC(=O)N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1.CCOC(=O)C(C(=O)OCC)c1cc(-c2nnc(N(C[C@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)ccc1[N+](=O)[O-].CCOC(=O)CC(=O)OCC.CCOC(=O)Cc1cc(-c2nnc(N(C[C@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s2)ccc1[N+](=O)[O-].N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1.[H-].[Na+].
What is the InChIKey of sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride?
The InChIKey is PFNMVSPNUWWBQT-ZNEQCPCTSA-N. The full InChI is InChI=1S/C35H42F3N5O10S.C32H38F3N5O8S.C28H31F4N5O6S.C25H26F3N5O3S.C20H18F3N5OS.C7H12O4.Na.H/c1-9-50-28(44)26(29(45)51-10-2)24-18-21(13-16-25(24)43(48)49)27-40-41-30(54-27)42(32(47)53-34(6,7)8)19-23(39-31(46)52-33(3,4)5)17-20-11-14-22(15-12-20)35(36,37)38;1-8-46-25(41)17-21-16-20(11-14-24(21)40(44)45)26-37-38-27(49-26)39(29(43)48-31(5,6)7)18-23(36-28(42)47-30(2,3)4)15-19-9-12-22(13-10-19)32(33,34)35;1-26(2,3)42-24(38)33-19(13-16-7-10-18(11-8-16)28(30,31)32)15-36(25(39)43-27(4,5)6)23-35-34-22(44-23)17-9-12-21(37(40)41)20(29)14-17;1-24(2,3)36-23(35)30-18(10-14-4-7-17(8-5-14)25(26,27)28)13-29-22-33-32-21(37-22)15-6-9-19-16(11-15)12-20(34)31-19;21-20(22,23)14-4-1-11(2-5-14)7-15(24)10-25-19-28-27-18(30-19)12-3-6-16-13(8-12)9-17(29)26-16;1-3-10-6(8)5-7(9)11-4-2;;/h11-16,18,23,26H,9-10,17,19H2,1-8H3,(H,39,46);9-14,16,23H,8,15,17-18H2,1-7H3,(H,36,42);7-12,14,19H,13,15H2,1-6H3,(H,33,38);4-9,11,18H,10,12-13H2,1-3H3,(H,29,33)(H,30,35)(H,31,34);1-6,8,15H,7,9-10,24H2,(H,25,28)(H,26,29);3-5H2,1-2H3;;/q;;;;;;+1;-1/t2*23-;19-;18-;15-;;;/m00000.../s1.
What are the key properties of sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride?
sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride has a molecular weight of 3284.40 g/mol, XLogP of 28.07, 49 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[5-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one;tert-butyl N-[5-(3-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]carbamate;tert-butyl N-[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate;diethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]propanedioate;diethyl propanedioate;ethyl 2-[5-[5-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3,4-thiadiazol-2-yl]-2-nitrophenyl]acetate;hydride is sourced from PubChem (CID 159530669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).