methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C231H274F4N36O41 — CID 159530765

IUPACmethyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCC[C@H]1CC[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O.CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C6)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](C)CN3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C6)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC(F)F)[nH]3)ccc2-4)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC(F)F)C5)[nH]1)C(C)C
InChIInChI=1S/2C47H57N7O8.C46H53F2N7O8.C46H55N7O8.C45H52F2N8O9/c1-9-30-13-17-39(54(30)44(55)41(24(2)3)51-46(57)60-7)43-48-22-37(50-43)28-11-14-31-29(18-28)23-62-40-21-32-27(19-34(31)40)12-15-35-33(32)20-36(49-35)38-16-10-25(4)53(38)45(56)42(26(5)59-6)52-47(58)61-8;1-9-30-12-15-38(54(30)45(56)41(24(2)3)51-46(57)60-7)43-48-21-37(50-43)28-10-13-31-29(17-28)23-62-40-20-32-27(18-34(31)40)11-14-35-33(32)19-36(49-35)39-16-25(4)22-53(39)44(55)42(26(5)59-6)52-47(58)61-8;1-22(2)39(52-45(58)60-6)42(56)55-24(4)9-15-37(55)41-49-20-35(51-41)27-10-12-29-28(16-27)21-62-38-19-30-26(17-32(29)38)11-13-33-31(30)18-34(50-33)36-14-8-23(3)54(36)43(57)40(53-46(59)61-7)25(5)63-44(47)48;1-8-29-12-16-37(53(29)44(56)41(25(5)54)51-46(58)60-7)35-19-32-31-20-39-33(18-26(31)11-14-34(32)48-35)30-13-10-27(17-28(30)22-61-39)36-21-47-42(49-36)38-15-9-24(4)52(38)43(55)40(23(2)3)50-45(57)59-6;1-21-8-14-33(54(21)42(57)37(53-45(59)62-7)24(4)64-43(46)47)39-48-19-32(50-39)26-10-12-28-27(16-26)20-63-35-18-29-25(17-30(28)35)11-13-31-38(29)51-40(49-31)34-15-9-22(2)55(34)41(56)36(23(3)60-5)52-44(58)61-6/h11-12,14-15,18-19,21-22,24-26,30,38-39,41-42H,9-10,13,16-17,20,23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58);10-11,13-14,17-18,20-21,24-26,30,38-39,41-42H,9,12,15-16,19,22-23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58);10-13,16-17,19-20,22-25,36-37,39-40,44H,8-9,14-15,18,21H2,1-7H3,(H,49,51)(H,52,58)(H,53,59);10-11,13-14,17-18,20-21,23-25,29,37-38,40-41,54H,8-9,12,15-16,19,22H2,1-7H3,(H,47,49)(H,50,57)(H,51,58);10-13,16-19,21-24,33-34,36-37,43H,8-9,14-15,20H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t2*25-,26+,30-,38-,39-,41-,42-;23-,24-,25+,36-,37-,39-,40-;24-,25+,29-,37-,38-,40-,41-;21-,22-,23+,24+,33-,34-,36-,37-/m00000/s1
InChIKeyMCYRYQJUDFKXBZ-MUUDHNORSA-N
MW4286.94 g/mol
LogP35.81
Rot. Bonds55

About methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 159530765) has the molecular formula C231H274F4N36O41 and a molecular weight of 4286.94 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID159530765
Molecular FormulaC231H274F4N36O41
Molecular Weight4286.94 g/mol
Exact Mass4284.04
IUPAC Namemethyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCC[C@H]1CC[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O.CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C6)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](C)CN3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C6)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC(F)F)[nH]3)ccc2-4)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC(F)F)C5)[nH]1)C(C)C
InChIInChI=1S/2C47H57N7O8.C46H53F2N7O8.C46H55N7O8.C45H52F2N8O9/c1-9-30-13-17-39(54(30)44(55)41(24(2)3)51-46(57)60-7)43-48-22-37(50-43)28-11-14-31-29(18-28)23-62-40-21-32-27(19-34(31)40)12-15-35-33(32)20-36(49-35)38-16-10-25(4)53(38)45(56)42(26(5)59-6)52-47(58)61-8;1-9-30-12-15-38(54(30)45(56)41(24(2)3)51-46(57)60-7)43-48-21-37(50-43)28-10-13-31-29(17-28)23-62-40-20-32-27(18-34(31)40)11-14-35-33(32)19-36(49-35)39-16-25(4)22-53(39)44(55)42(26(5)59-6)52-47(58)61-8;1-22(2)39(52-45(58)60-6)42(56)55-24(4)9-15-37(55)41-49-20-35(51-41)27-10-12-29-28(16-27)21-62-38-19-30-26(17-32(29)38)11-13-33-31(30)18-34(50-33)36-14-8-23(3)54(36)43(57)40(53-46(59)61-7)25(5)63-44(47)48;1-8-29-12-16-37(53(29)44(56)41(25(5)54)51-46(58)60-7)35-19-32-31-20-39-33(18-26(31)11-14-34(32)48-35)30-13-10-27(17-28(30)22-61-39)36-21-47-42(49-36)38-15-9-24(4)52(38)43(55)40(23(2)3)50-45(57)59-6;1-21-8-14-33(54(21)42(57)37(53-45(59)62-7)24(4)64-43(46)47)39-48-19-32(50-39)26-10-12-28-27(16-26)20-63-35-18-29-25(17-30(28)35)11-13-31-38(29)51-40(49-31)34-15-9-22(2)55(34)41(56)36(23(3)60-5)52-44(58)61-6/h11-12,14-15,18-19,21-22,24-26,30,38-39,41-42H,9-10,13,16-17,20,23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58);10-11,13-14,17-18,20-21,24-26,30,38-39,41-42H,9,12,15-16,19,22-23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58);10-13,16-17,19-20,22-25,36-37,39-40,44H,8-9,14-15,18,21H2,1-7H3,(H,49,51)(H,52,58)(H,53,59);10-11,13-14,17-18,20-21,23-25,29,37-38,40-41,54H,8-9,12,15-16,19,22H2,1-7H3,(H,47,49)(H,50,57)(H,51,58);10-13,16-19,21-24,33-34,36-37,43H,8-9,14-15,20H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t2*25-,26+,30-,38-,39-,41-,42-;23-,24-,25+,36-,37-,39-,40-;24-,25+,29-,37-,38-,40-,41-;21-,22-,23+,24+,33-,34-,36-,37-/m00000/s1
InChIKeyMCYRYQJUDFKXBZ-MUUDHNORSA-N
XLogP35.81
TPSA920.45 Ų
H-Bond Donors17
H-Bond Acceptors51
Rotatable Bonds55
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004286.94
LogP ≤ 535.81
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1051

Analyze methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 159530765) is methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is CC[C@H]1CC[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)O.CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C6)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H](C)CN3C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C6)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC(F)F)[nH]3)ccc2-4)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC(F)F)C5)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is MCYRYQJUDFKXBZ-MUUDHNORSA-N. The full InChI is InChI=1S/2C47H57N7O8.C46H53F2N7O8.C46H55N7O8.C45H52F2N8O9/c1-9-30-13-17-39(54(30)44(55)41(24(2)3)51-46(57)60-7)43-48-22-37(50-43)28-11-14-31-29(18-28)23-62-40-21-32-27(19-34(31)40)12-15-35-33(32)20-36(49-35)38-16-10-25(4)53(38)45(56)42(26(5)59-6)52-47(58)61-8;1-9-30-12-15-38(54(30)45(56)41(24(2)3)51-46(57)60-7)43-48-21-37(50-43)28-10-13-31-29(17-28)23-62-40-20-32-27(18-34(31)40)11-14-35-33(32)19-36(49-35)39-16-25(4)22-53(39)44(55)42(26(5)59-6)52-47(58)61-8;1-22(2)39(52-45(58)60-6)42(56)55-24(4)9-15-37(55)41-49-20-35(51-41)27-10-12-29-28(16-27)21-62-38-19-30-26(17-32(29)38)11-13-33-31(30)18-34(50-33)36-14-8-23(3)54(36)43(57)40(53-46(59)61-7)25(5)63-44(47)48;1-8-29-12-16-37(53(29)44(56)41(25(5)54)51-46(58)60-7)35-19-32-31-20-39-33(18-26(31)11-14-34(32)48-35)30-13-10-27(17-28(30)22-61-39)36-21-47-42(49-36)38-15-9-24(4)52(38)43(55)40(23(2)3)50-45(57)59-6;1-21-8-14-33(54(21)42(57)37(53-45(59)62-7)24(4)64-43(46)47)39-48-19-32(50-39)26-10-12-28-27(16-26)20-63-35-18-29-25(17-30(28)35)11-13-31-38(29)51-40(49-31)34-15-9-22(2)55(34)41(56)36(23(3)60-5)52-44(58)61-6/h11-12,14-15,18-19,21-22,24-26,30,38-39,41-42H,9-10,13,16-17,20,23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58);10-11,13-14,17-18,20-21,24-26,30,38-39,41-42H,9,12,15-16,19,22-23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58);10-13,16-17,19-20,22-25,36-37,39-40,44H,8-9,14-15,18,21H2,1-7H3,(H,49,51)(H,52,58)(H,53,59);10-11,13-14,17-18,20-21,23-25,29,37-38,40-41,54H,8-9,12,15-16,19,22H2,1-7H3,(H,47,49)(H,50,57)(H,51,58);10-13,16-19,21-24,33-34,36-37,43H,8-9,14-15,20H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t2*25-,26+,30-,38-,39-,41-,42-;23-,24-,25+,36-,37-,39-,40-;24-,25+,29-,37-,38-,40-,41-;21-,22-,23+,24+,33-,34-,36-,37-/m00000/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 4286.94 g/mol, XLogP of 35.81, 55 rotatable bonds, 17 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-4-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159530765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).