tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide

C164H229F4N29O22S6 — CID 167556496

IUPACtert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCC(NS(=O)C(C)(C)C)c2cc(C(C)(C)C)ccn2)C1.CC(C)(C)OC(=O)N1CC[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1.CC(C)(C)OC(=O)N1CC[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)C1.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC(C)(C)c1ccnc(C(CC[C@H]2CCNC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c1.CC(C)(C)c1ccnc(C2CC[C@H]3CCN(C3)c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N2)c1.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C36H49FN6O5S.C31H41FN6O3S.C31H40N6O3S.C26H39N5O4S.C25H43N3O3S.C10H12FNO2.C5H5FN2O2S/c1-34(2,3)24-17-19-38-27(21-24)26(15-13-23-18-20-43(22-23)33(45)48-36(7,8)9)39-29-11-10-12-30(41-29)49(46,47)42-32(44)25-14-16-28(35(4,5)6)40-31(25)37;1-30(2,3)21-15-17-34-24(18-21)23(12-10-20-14-16-33-19-20)35-26-8-7-9-27(37-26)42(40,41)38-29(39)22-11-13-25(31(4,5)6)36-28(22)32;1-30(2,3)21-14-16-32-24(18-21)23-12-10-20-15-17-37(19-20)28-22(11-13-25(34-28)31(4,5)6)29(38)36-41(39,40)27-9-7-8-26(33-23)35-27;1-25(2,3)19-12-14-28-21(16-19)20(29-22-8-7-9-23(30-22)36(27,33)34)11-10-18-13-15-31(17-18)24(32)35-26(4,5)6;1-23(2,3)19-12-14-26-21(16-19)20(27-32(30)25(7,8)9)11-10-18-13-15-28(17-18)22(29)31-24(4,5)6;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;6-4-2-1-3-5(8-4)11(7,9)10/h10-12,14,16-17,19,21,23,26H,13,15,18,20,22H2,1-9H3,(H,39,41)(H,42,44);7-9,11,13,15,17-18,20,23,33H,10,12,14,16,19H2,1-6H3,(H,35,37)(H,38,39);7-9,11,13-14,16,18,20,23H,10,12,15,17,19H2,1-6H3,(H,33,35)(H,36,38);7-9,12,14,16,18,20H,10-11,13,15,17H2,1-6H3,(H,29,30)(H2,27,33,34);12,14,16,18,20,27H,10-11,13,15,17H2,1-9H3;4-5H,1-3H3,(H,13,14);1-3H,(H2,7,9,10)/t23-,26?;2*20-,23?;18-,20?;18-,20?,32?;;/m00000../s1
InChIKeyDBRJVZYEKDBUGK-LTYSTPEVSA-N
MW3227.21 g/mol
LogP29.75
Rot. Bonds34

About tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide

tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide (PubChem CID 167556496) has the molecular formula C164H229F4N29O22S6 and a molecular weight of 3227.21 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide
PubChem CID167556496
Molecular FormulaC164H229F4N29O22S6
Molecular Weight3227.21 g/mol
Exact Mass3224.60
IUPAC Nametert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCC(NS(=O)C(C)(C)C)c2cc(C(C)(C)C)ccn2)C1.CC(C)(C)OC(=O)N1CC[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1.CC(C)(C)OC(=O)N1CC[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)C1.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC(C)(C)c1ccnc(C(CC[C@H]2CCNC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c1.CC(C)(C)c1ccnc(C2CC[C@H]3CCN(C3)c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N2)c1.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C36H49FN6O5S.C31H41FN6O3S.C31H40N6O3S.C26H39N5O4S.C25H43N3O3S.C10H12FNO2.C5H5FN2O2S/c1-34(2,3)24-17-19-38-27(21-24)26(15-13-23-18-20-43(22-23)33(45)48-36(7,8)9)39-29-11-10-12-30(41-29)49(46,47)42-32(44)25-14-16-28(35(4,5)6)40-31(25)37;1-30(2,3)21-15-17-34-24(18-21)23(12-10-20-14-16-33-19-20)35-26-8-7-9-27(37-26)42(40,41)38-29(39)22-11-13-25(31(4,5)6)36-28(22)32;1-30(2,3)21-14-16-32-24(18-21)23-12-10-20-15-17-37(19-20)28-22(11-13-25(34-28)31(4,5)6)29(38)36-41(39,40)27-9-7-8-26(33-23)35-27;1-25(2,3)19-12-14-28-21(16-19)20(29-22-8-7-9-23(30-22)36(27,33)34)11-10-18-13-15-31(17-18)24(32)35-26(4,5)6;1-23(2,3)19-12-14-26-21(16-19)20(27-32(30)25(7,8)9)11-10-18-13-15-28(17-18)22(29)31-24(4,5)6;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;6-4-2-1-3-5(8-4)11(7,9)10/h10-12,14,16-17,19,21,23,26H,13,15,18,20,22H2,1-9H3,(H,39,41)(H,42,44);7-9,11,13,15,17-18,20,23,33H,10,12,14,16,19H2,1-6H3,(H,35,37)(H,38,39);7-9,11,13-14,16,18,20,23H,10,12,15,17,19H2,1-6H3,(H,33,35)(H,36,38);7-9,12,14,16,18,20H,10-11,13,15,17H2,1-6H3,(H,29,30)(H2,27,33,34);12,14,16,18,20,27H,10-11,13,15,17H2,1-9H3;4-5H,1-3H3,(H,13,14);1-3H,(H2,7,9,10)/t23-,26?;2*20-,23?;18-,20?;18-,20?,32?;;/m00000../s1
InChIKeyDBRJVZYEKDBUGK-LTYSTPEVSA-N
XLogP29.75
TPSA708.91 Ų
H-Bond Donors12
H-Bond Acceptors41
Rotatable Bonds34
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003227.21
LogP ≤ 529.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide?
The IUPAC name of tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide (CID 167556496) is tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide.
What is the SMILES notation for tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide?
The canonical SMILES for tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide is CC(C)(C)OC(=O)N1CC[C@H](CCC(NS(=O)C(C)(C)C)c2cc(C(C)(C)C)ccn2)C1.CC(C)(C)OC(=O)N1CC[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1.CC(C)(C)OC(=O)N1CC[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)C1.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC(C)(C)c1ccnc(C(CC[C@H]2CCNC2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c1.CC(C)(C)c1ccnc(C2CC[C@H]3CCN(C3)c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N2)c1.NS(=O)(=O)c1cccc(F)n1.
What is the InChIKey of tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide?
The InChIKey is DBRJVZYEKDBUGK-LTYSTPEVSA-N. The full InChI is InChI=1S/C36H49FN6O5S.C31H41FN6O3S.C31H40N6O3S.C26H39N5O4S.C25H43N3O3S.C10H12FNO2.C5H5FN2O2S/c1-34(2,3)24-17-19-38-27(21-24)26(15-13-23-18-20-43(22-23)33(45)48-36(7,8)9)39-29-11-10-12-30(41-29)49(46,47)42-32(44)25-14-16-28(35(4,5)6)40-31(25)37;1-30(2,3)21-15-17-34-24(18-21)23(12-10-20-14-16-33-19-20)35-26-8-7-9-27(37-26)42(40,41)38-29(39)22-11-13-25(31(4,5)6)36-28(22)32;1-30(2,3)21-14-16-32-24(18-21)23-12-10-20-15-17-37(19-20)28-22(11-13-25(34-28)31(4,5)6)29(38)36-41(39,40)27-9-7-8-26(33-23)35-27;1-25(2,3)19-12-14-28-21(16-19)20(29-22-8-7-9-23(30-22)36(27,33)34)11-10-18-13-15-31(17-18)24(32)35-26(4,5)6;1-23(2,3)19-12-14-26-21(16-19)20(27-32(30)25(7,8)9)11-10-18-13-15-28(17-18)22(29)31-24(4,5)6;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7;6-4-2-1-3-5(8-4)11(7,9)10/h10-12,14,16-17,19,21,23,26H,13,15,18,20,22H2,1-9H3,(H,39,41)(H,42,44);7-9,11,13,15,17-18,20,23,33H,10,12,14,16,19H2,1-6H3,(H,35,37)(H,38,39);7-9,11,13-14,16,18,20,23H,10,12,15,17,19H2,1-6H3,(H,33,35)(H,36,38);7-9,12,14,16,18,20H,10-11,13,15,17H2,1-6H3,(H,29,30)(H2,27,33,34);12,14,16,18,20,27H,10-11,13,15,17H2,1-9H3;4-5H,1-3H3,(H,13,14);1-3H,(H2,7,9,10)/t23-,26?;2*20-,23?;18-,20?;18-,20?,32?;;/m00000../s1.
What are the key properties of tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide?
tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide has a molecular weight of 3227.21 g/mol, XLogP of 29.75, 34 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]pyrrolidine-1-carboxylate;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-pyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (3S)-3-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide is sourced from PubChem (CID 167556496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).