tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate

C204H247BrF3N41O53S10 — CID 162278069

IUPACtert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(CCOC(F)(F)F)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(N(c3ccccc3)c3ccncn3)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3c[nH]c4ccsc34)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3cccnn3)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3cncnc3)c(NS(C)(=O)=O)cc12.CC(C)(C)OC(=O)CN1N=C(C(N)=O)C2N=C(Nc3cnc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)nc3)SC21.COCCOCCNC(=O)c1cc2ncc(Nc3cc4c(cc3NS(C)(=O)=O)c(C(C)=O)cn4CC(=O)OC(C)(C)C)cn2n1.COCCOc1ccc(Nc2cc3c(cc2NS(C)(=O)=O)c(C(C)=O)cn3CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C29H37N7O8S.C27H29N5O5S.C25H32N4O7S.C23H26N4O5S2.C21H27N7O7S.2C21H25N5O5S.C20H25F3N2O6S.C17H21BrN2O5S/c1-18(37)21-16-35(17-27(38)44-29(2,3)4)25-12-22(23(11-20(21)25)34-45(6,40)41)32-19-14-31-26-13-24(33-36(26)15-19)28(39)30-7-8-43-10-9-42-5;1-18(33)21-15-31(16-26(34)37-27(2,3)4)23-14-24(22(13-20(21)23)30-38(5,35)36)32(19-9-7-6-8-10-19)25-11-12-28-17-29-25;1-16(30)19-14-29(15-24(31)36-25(2,3)4)22-12-20(21(11-18(19)22)28-37(6,32)33)27-17-7-8-23(26-13-17)35-10-9-34-5;1-13(28)15-11-27(12-21(29)32-23(2,3)4)20-9-17(18(8-14(15)20)26-34(5,30)31)25-19-10-24-16-6-7-33-22(16)19;1-21(2,3)35-12(30)6-28-18-14(13(27-28)17(22)31)26-20(36-18)25-9-4-23-19(24-5-9)34-11-8-33-15-10(29)7-32-16(11)15;1-13(27)16-10-26(11-20(28)31-21(2,3)4)19-7-17(24-14-8-22-12-23-9-14)18(6-15(16)19)25-32(5,29)30;1-13(27)15-11-26(12-20(28)31-21(2,3)4)18-10-16(23-19-7-6-8-22-24-19)17(9-14(15)18)25-32(5,29)30;1-12(26)15-10-25(11-18(27)31-19(2,3)4)17-8-13(6-7-30-20(21,22)23)16(9-14(15)17)24-32(5,28)29;1-10(21)12-8-20(9-16(22)25-17(2,3)4)15-7-13(18)14(6-11(12)15)19-26(5,23)24/h11-16,32,34H,7-10,17H2,1-6H3,(H,30,39);6-15,17,30H,16H2,1-5H3;7-8,11-14,27-28H,9-10,15H2,1-6H3;6-11,24-26H,12H2,1-5H3;4-5,10-11,14-16,18,29H,6-8H2,1-3H3,(H2,22,31)(H,25,26);6-10,12,24-25H,11H2,1-5H3;6-11,25H,12H2,1-5H3,(H,23,24);8-10,24H,6-7,11H2,1-5H3;6-8,19H,9H2,1-5H3/t;;;;10-,11-,14?,15-,16-,18?;;;;/m....1..../s1
InChIKeyUNPLHXFBVBUGBM-RAQVHRJXSA-N
MW4579.02 g/mol
LogP28.34
Rot. Bonds73

About tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate

tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate (PubChem CID 162278069) has the molecular formula C204H247BrF3N41O53S10 and a molecular weight of 4579.02 g/mol. Its IUPAC name is tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate
PubChem CID162278069
Molecular FormulaC204H247BrF3N41O53S10
Molecular Weight4579.02 g/mol
Exact Mass4574.42
IUPAC Nametert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(CCOC(F)(F)F)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(N(c3ccccc3)c3ccncn3)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3c[nH]c4ccsc34)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3cccnn3)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3cncnc3)c(NS(C)(=O)=O)cc12.CC(C)(C)OC(=O)CN1N=C(C(N)=O)C2N=C(Nc3cnc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)nc3)SC21.COCCOCCNC(=O)c1cc2ncc(Nc3cc4c(cc3NS(C)(=O)=O)c(C(C)=O)cn4CC(=O)OC(C)(C)C)cn2n1.COCCOc1ccc(Nc2cc3c(cc2NS(C)(=O)=O)c(C(C)=O)cn3CC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C29H37N7O8S.C27H29N5O5S.C25H32N4O7S.C23H26N4O5S2.C21H27N7O7S.2C21H25N5O5S.C20H25F3N2O6S.C17H21BrN2O5S/c1-18(37)21-16-35(17-27(38)44-29(2,3)4)25-12-22(23(11-20(21)25)34-45(6,40)41)32-19-14-31-26-13-24(33-36(26)15-19)28(39)30-7-8-43-10-9-42-5;1-18(33)21-15-31(16-26(34)37-27(2,3)4)23-14-24(22(13-20(21)23)30-38(5,35)36)32(19-9-7-6-8-10-19)25-11-12-28-17-29-25;1-16(30)19-14-29(15-24(31)36-25(2,3)4)22-12-20(21(11-18(19)22)28-37(6,32)33)27-17-7-8-23(26-13-17)35-10-9-34-5;1-13(28)15-11-27(12-21(29)32-23(2,3)4)20-9-17(18(8-14(15)20)26-34(5,30)31)25-19-10-24-16-6-7-33-22(16)19;1-21(2,3)35-12(30)6-28-18-14(13(27-28)17(22)31)26-20(36-18)25-9-4-23-19(24-5-9)34-11-8-33-15-10(29)7-32-16(11)15;1-13(27)16-10-26(11-20(28)31-21(2,3)4)19-7-17(24-14-8-22-12-23-9-14)18(6-15(16)19)25-32(5,29)30;1-13(27)15-11-26(12-20(28)31-21(2,3)4)18-10-16(23-19-7-6-8-22-24-19)17(9-14(15)18)25-32(5,29)30;1-12(26)15-10-25(11-18(27)31-19(2,3)4)17-8-13(6-7-30-20(21,22)23)16(9-14(15)17)24-32(5,28)29;1-10(21)12-8-20(9-16(22)25-17(2,3)4)15-7-13(18)14(6-11(12)15)19-26(5,23)24/h11-16,32,34H,7-10,17H2,1-6H3,(H,30,39);6-15,17,30H,16H2,1-5H3;7-8,11-14,27-28H,9-10,15H2,1-6H3;6-11,24-26H,12H2,1-5H3;4-5,10-11,14-16,18,29H,6-8H2,1-3H3,(H2,22,31)(H,25,26);6-10,12,24-25H,11H2,1-5H3;6-11,25H,12H2,1-5H3,(H,23,24);8-10,24H,6-7,11H2,1-5H3;6-8,19H,9H2,1-5H3/t;;;;10-,11-,14?,15-,16-,18?;;;;/m....1..../s1
InChIKeyUNPLHXFBVBUGBM-RAQVHRJXSA-N
XLogP28.34
TPSA1213.69 Ų
H-Bond Donors18
H-Bond Acceptors85
Rotatable Bonds73
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004579.02
LogP ≤ 528.34
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1085

Analyze tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate (CID 162278069) is tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Br)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(CCOC(F)(F)F)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(N(c3ccccc3)c3ccncn3)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3c[nH]c4ccsc34)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3cccnn3)c(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(Nc3cncnc3)c(NS(C)(=O)=O)cc12.CC(C)(C)OC(=O)CN1N=C(C(N)=O)C2N=C(Nc3cnc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)nc3)SC21.COCCOCCNC(=O)c1cc2ncc(Nc3cc4c(cc3NS(C)(=O)=O)c(C(C)=O)cn4CC(=O)OC(C)(C)C)cn2n1.COCCOc1ccc(Nc2cc3c(cc2NS(C)(=O)=O)c(C(C)=O)cn3CC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate?
The InChIKey is UNPLHXFBVBUGBM-RAQVHRJXSA-N. The full InChI is InChI=1S/C29H37N7O8S.C27H29N5O5S.C25H32N4O7S.C23H26N4O5S2.C21H27N7O7S.2C21H25N5O5S.C20H25F3N2O6S.C17H21BrN2O5S/c1-18(37)21-16-35(17-27(38)44-29(2,3)4)25-12-22(23(11-20(21)25)34-45(6,40)41)32-19-14-31-26-13-24(33-36(26)15-19)28(39)30-7-8-43-10-9-42-5;1-18(33)21-15-31(16-26(34)37-27(2,3)4)23-14-24(22(13-20(21)23)30-38(5,35)36)32(19-9-7-6-8-10-19)25-11-12-28-17-29-25;1-16(30)19-14-29(15-24(31)36-25(2,3)4)22-12-20(21(11-18(19)22)28-37(6,32)33)27-17-7-8-23(26-13-17)35-10-9-34-5;1-13(28)15-11-27(12-21(29)32-23(2,3)4)20-9-17(18(8-14(15)20)26-34(5,30)31)25-19-10-24-16-6-7-33-22(16)19;1-21(2,3)35-12(30)6-28-18-14(13(27-28)17(22)31)26-20(36-18)25-9-4-23-19(24-5-9)34-11-8-33-15-10(29)7-32-16(11)15;1-13(27)16-10-26(11-20(28)31-21(2,3)4)19-7-17(24-14-8-22-12-23-9-14)18(6-15(16)19)25-32(5,29)30;1-13(27)15-11-26(12-20(28)31-21(2,3)4)18-10-16(23-19-7-6-8-22-24-19)17(9-14(15)18)25-32(5,29)30;1-12(26)15-10-25(11-18(27)31-19(2,3)4)17-8-13(6-7-30-20(21,22)23)16(9-14(15)17)24-32(5,28)29;1-10(21)12-8-20(9-16(22)25-17(2,3)4)15-7-13(18)14(6-11(12)15)19-26(5,23)24/h11-16,32,34H,7-10,17H2,1-6H3,(H,30,39);6-15,17,30H,16H2,1-5H3;7-8,11-14,27-28H,9-10,15H2,1-6H3;6-11,24-26H,12H2,1-5H3;4-5,10-11,14-16,18,29H,6-8H2,1-3H3,(H2,22,31)(H,25,26);6-10,12,24-25H,11H2,1-5H3;6-11,25H,12H2,1-5H3,(H,23,24);8-10,24H,6-7,11H2,1-5H3;6-8,19H,9H2,1-5H3/t;;;;10-,11-,14?,15-,16-,18?;;;;/m....1..../s1.
What are the key properties of tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate?
tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate has a molecular weight of 4579.02 g/mol, XLogP of 28.34, 73 rotatable bonds, 18 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]pyrimidin-5-yl]amino]-3-carbamoyl-3a,6a-dihydropyrazolo[4,3-d][1,3]thiazol-1-yl]acetate;tert-butyl 2-[3-acetyl-6-bromo-5-(methanesulfonamido)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyridazin-3-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(N-pyrimidin-4-ylanilino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-(4H-thieno[3,2-b]pyrrol-6-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)-6-[2-(trifluoromethoxy)ethyl]indol-1-yl]acetate is sourced from PubChem (CID 162278069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).