tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide

C152H206Cl2F10N42O26S5 — CID 167554244

IUPACtert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCn2nnnc2CCc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)c2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCn2nnnc2CCc2cccc(S(N)(=O)=O)c2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCn2nnnc2CN)CC1(C)C.CC1(C)C[C@@H]2CCCn3nnnc3CNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCc1nn[nH]n1.Cc1ccc(S(=O)(=O)OCCC[C@@H]2CN(C(=O)OC(C)(C)C)C(C)(C)C2)cc1.NS(=O)(=O)c1cccc(F)n1.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C38H47ClF3N9O6S.C31H36F3N11O4S.C23H36N6O4S.C21H33NO5S.C16H30N6O2.C15H13ClF3N3O3.C5H5FN2O2S.C3H6N4/c1-35(2,3)57-34(53)49-24-26(23-36(49,4)5)9-7-19-51-30(44-47-48-51)13-11-25-8-6-10-27(22-25)58(54,55)46-33(52)28-12-14-29(43-32(28)39)50-20-15-31(45-50)56-21-18-37(16-17-37)38(40,41)42;1-29(2)17-20-5-4-14-45-24(38-41-42-45)18-35-22-6-3-7-26(36-22)50(47,48)40-28(46)21-8-9-23(37-27(21)43(29)19-20)44-15-10-25(39-44)49-16-13-30(11-12-30)31(32,33)34;1-22(2,3)33-21(30)28-16-18(15-23(28,4)5)9-7-13-29-20(25-26-27-29)12-11-17-8-6-10-19(14-17)34(24,31)32;1-16-9-11-18(12-10-16)28(24,25)26-13-7-8-17-14-21(5,6)22(15-17)19(23)27-20(2,3)4;1-15(2,3)24-14(23)21-11-12(9-16(21,4)5)7-6-8-22-13(10-17)18-19-20-22;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;6-4-2-1-3-5(8-4)11(7,9)10;1-2-3-4-6-7-5-3/h6,8,10,12,14-15,20,22,26H,7,9,11,13,16-19,21,23-24H2,1-5H3,(H,46,52);3,6-10,15,20H,4-5,11-14,16-19H2,1-2H3,(H,35,36)(H,40,46);6,8,10,14,18H,7,9,11-13,15-16H2,1-5H3,(H2,24,31,32);9-12,17H,7-8,13-15H2,1-6H3;12H,6-11,17H2,1-5H3;1-3,7H,4-6,8H2,(H,23,24);1-3H,(H2,7,9,10);2H2,1H3,(H,4,5,6,7)/t26-;20-;18-;17-;12-;;;/m00000.../s1
InChIKeyCULCYFDIVQITFR-GSHUNPSPSA-N
MW3458.81 g/mol
LogP23.37
Rot. Bonds47

About tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide

tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide (PubChem CID 167554244) has the molecular formula C152H206Cl2F10N42O26S5 and a molecular weight of 3458.81 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide
PubChem CID167554244
Molecular FormulaC152H206Cl2F10N42O26S5
Molecular Weight3458.81 g/mol
Exact Mass3455.39
IUPAC Nametert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCn2nnnc2CCc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)c2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCn2nnnc2CCc2cccc(S(N)(=O)=O)c2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCn2nnnc2CN)CC1(C)C.CC1(C)C[C@@H]2CCCn3nnnc3CNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCc1nn[nH]n1.Cc1ccc(S(=O)(=O)OCCC[C@@H]2CN(C(=O)OC(C)(C)C)C(C)(C)C2)cc1.NS(=O)(=O)c1cccc(F)n1.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C38H47ClF3N9O6S.C31H36F3N11O4S.C23H36N6O4S.C21H33NO5S.C16H30N6O2.C15H13ClF3N3O3.C5H5FN2O2S.C3H6N4/c1-35(2,3)57-34(53)49-24-26(23-36(49,4)5)9-7-19-51-30(44-47-48-51)13-11-25-8-6-10-27(22-25)58(54,55)46-33(52)28-12-14-29(43-32(28)39)50-20-15-31(45-50)56-21-18-37(16-17-37)38(40,41)42;1-29(2)17-20-5-4-14-45-24(38-41-42-45)18-35-22-6-3-7-26(36-22)50(47,48)40-28(46)21-8-9-23(37-27(21)43(29)19-20)44-15-10-25(39-44)49-16-13-30(11-12-30)31(32,33)34;1-22(2,3)33-21(30)28-16-18(15-23(28,4)5)9-7-13-29-20(25-26-27-29)12-11-17-8-6-10-19(14-17)34(24,31)32;1-16-9-11-18(12-10-16)28(24,25)26-13-7-8-17-14-21(5,6)22(15-17)19(23)27-20(2,3)4;1-15(2,3)24-14(23)21-11-12(9-16(21,4)5)7-6-8-22-13(10-17)18-19-20-22;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;6-4-2-1-3-5(8-4)11(7,9)10;1-2-3-4-6-7-5-3/h6,8,10,12,14-15,20,22,26H,7,9,11,13,16-19,21,23-24H2,1-5H3,(H,46,52);3,6-10,15,20H,4-5,11-14,16-19H2,1-2H3,(H,35,36)(H,40,46);6,8,10,14,18H,7,9,11-13,15-16H2,1-5H3,(H2,24,31,32);9-12,17H,7-8,13-15H2,1-6H3;12H,6-11,17H2,1-5H3;1-3,7H,4-6,8H2,(H,23,24);1-3H,(H2,7,9,10);2H2,1H3,(H,4,5,6,7)/t26-;20-;18-;17-;12-;;;/m00000.../s1
InChIKeyCULCYFDIVQITFR-GSHUNPSPSA-N
XLogP23.37
TPSA861.38 Ų
H-Bond Donors8
H-Bond Acceptors58
Rotatable Bonds47
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003458.81
LogP ≤ 523.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide?
The IUPAC name of tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide (CID 167554244) is tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide.
What is the SMILES notation for tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide?
The canonical SMILES for tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide is CC(C)(C)OC(=O)N1C[C@@H](CCCn2nnnc2CCc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)c2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCn2nnnc2CCc2cccc(S(N)(=O)=O)c2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCn2nnnc2CN)CC1(C)C.CC1(C)C[C@@H]2CCCn3nnnc3CNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.CCc1nn[nH]n1.Cc1ccc(S(=O)(=O)OCCC[C@@H]2CN(C(=O)OC(C)(C)C)C(C)(C)C2)cc1.NS(=O)(=O)c1cccc(F)n1.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide?
The InChIKey is CULCYFDIVQITFR-GSHUNPSPSA-N. The full InChI is InChI=1S/C38H47ClF3N9O6S.C31H36F3N11O4S.C23H36N6O4S.C21H33NO5S.C16H30N6O2.C15H13ClF3N3O3.C5H5FN2O2S.C3H6N4/c1-35(2,3)57-34(53)49-24-26(23-36(49,4)5)9-7-19-51-30(44-47-48-51)13-11-25-8-6-10-27(22-25)58(54,55)46-33(52)28-12-14-29(43-32(28)39)50-20-15-31(45-50)56-21-18-37(16-17-37)38(40,41)42;1-29(2)17-20-5-4-14-45-24(38-41-42-45)18-35-22-6-3-7-26(36-22)50(47,48)40-28(46)21-8-9-23(37-27(21)43(29)19-20)44-15-10-25(39-44)49-16-13-30(11-12-30)31(32,33)34;1-22(2,3)33-21(30)28-16-18(15-23(28,4)5)9-7-13-29-20(25-26-27-29)12-11-17-8-6-10-19(14-17)34(24,31)32;1-16-9-11-18(12-10-16)28(24,25)26-13-7-8-17-14-21(5,6)22(15-17)19(23)27-20(2,3)4;1-15(2,3)24-14(23)21-11-12(9-16(21,4)5)7-6-8-22-13(10-17)18-19-20-22;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;6-4-2-1-3-5(8-4)11(7,9)10;1-2-3-4-6-7-5-3/h6,8,10,12,14-15,20,22,26H,7,9,11,13,16-19,21,23-24H2,1-5H3,(H,46,52);3,6-10,15,20H,4-5,11-14,16-19H2,1-2H3,(H,35,36)(H,40,46);6,8,10,14,18H,7,9,11-13,15-16H2,1-5H3,(H2,24,31,32);9-12,17H,7-8,13-15H2,1-6H3;12H,6-11,17H2,1-5H3;1-3,7H,4-6,8H2,(H,23,24);1-3H,(H2,7,9,10);2H2,1H3,(H,4,5,6,7)/t26-;20-;18-;17-;12-;;;/m00000.../s1.
What are the key properties of tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide?
tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide has a molecular weight of 3458.81 g/mol, XLogP of 23.37, 47 rotatable bonds, 8 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[5-(aminomethyl)tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-[5-[2-[3-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]ethyl]tetrazol-1-yl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[5-[2-(3-sulfamoylphenyl)ethyl]tetrazol-1-yl]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid;(12S)-14,14-dimethyl-24,24-dioxo-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24λ6-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one;5-ethyl-2H-tetrazole;6-fluoropyridine-2-sulfonamide is sourced from PubChem (CID 167554244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).