methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C238H286N36O40 — CID 157385847

IUPACmethyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C3CCOCC3)[nH]2)ccc1-4.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)C1CCOCC1.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)OC.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)C3CCOCC3)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]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)nc54)cc2-3)[nH]1)C(C)C
InChIInChI=1S/3C49H59N7O8.C47H57N7O8.C44H52N8O8/c1-7-26(2)43(53-48(59)61-5)46(57)55-27(3)8-14-40(55)38-22-35-34-23-42-36(21-30(34)11-13-37(35)51-38)33-12-10-31(20-32(33)25-64-42)39-24-50-45(52-39)41-15-9-28(4)56(41)47(58)44(54-49(60)62-6)29-16-18-63-19-17-29;1-7-32-11-15-40(56(32)47(58)44(54-49(60)62-6)28-16-18-63-19-17-28)38-22-35-34-23-42-36(21-29(34)10-13-37(35)51-38)33-12-9-30(20-31(33)25-64-42)39-24-50-45(52-39)41-14-8-27(4)55(41)46(57)43(26(2)3)53-48(59)61-5;1-7-32-11-15-41(56(32)46(57)43(26(2)3)53-48(59)61-5)45-50-24-39(52-45)30-9-12-33-31(20-30)25-64-42-23-34-29(21-36(33)42)10-13-37-35(34)22-38(51-37)40-14-8-27(4)55(40)47(58)44(54-49(60)62-6)28-16-18-63-19-17-28;1-9-30-13-17-38(54(30)45(56)42(26(5)59-6)52-47(58)61-8)36-20-33-32-21-40-34(19-27(32)12-15-35(33)49-36)31-14-11-28(18-29(31)23-62-40)37-22-48-43(50-37)39-16-10-25(4)53(39)44(55)41(24(2)3)51-46(57)60-7;1-21(2)36(49-43(56)58-6)41(54)51-22(3)8-14-33(51)39-45-19-32(47-39)26-10-12-28-27(16-26)20-60-35-18-29-25(17-30(28)35)11-13-31-38(29)48-40(46-31)34-15-9-23(4)52(34)42(55)37(24(5)53)50-44(57)59-7/h10-13,20-21,23-24,26-29,40-41,43-44H,7-9,14-19,22,25H2,1-6H3,(H,50,52)(H,53,59)(H,54,60);2*9-10,12-13,20-21,23-24,26-28,32,40-41,43-44H,7-8,11,14-19,22,25H2,1-6H3,(H,50,52)(H,53,59)(H,54,60);11-12,14-15,18-19,21-22,24-26,30,38-39,41-42H,9-10,13,16-17,20,23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58);10-13,16-19,21-24,33-34,36-37,53H,8-9,14-15,20H2,1-7H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t26-,27-,28-,40-,41-,43-,44-;2*27-,32-,40-,41-,43-,44-;25-,26+,30-,38-,39-,41-,42-;22-,23-,24+,33-,34-,36-,37-/m00000/s1
InChIKeyBLKMSTONGATGDF-WHVCQHLOSA-N
MW4291.12 g/mol
LogP36.95
Rot. Bonds50

About methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 157385847) has the molecular formula C238H286N36O40 and a molecular weight of 4291.12 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID157385847
Molecular FormulaC238H286N36O40
Molecular Weight4291.12 g/mol
Exact Mass4288.15
IUPAC Namemethyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C3CCOCC3)[nH]2)ccc1-4.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)C1CCOCC1.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)OC.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)C3CCOCC3)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]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)nc54)cc2-3)[nH]1)C(C)C
InChIInChI=1S/3C49H59N7O8.C47H57N7O8.C44H52N8O8/c1-7-26(2)43(53-48(59)61-5)46(57)55-27(3)8-14-40(55)38-22-35-34-23-42-36(21-30(34)11-13-37(35)51-38)33-12-10-31(20-32(33)25-64-42)39-24-50-45(52-39)41-15-9-28(4)56(41)47(58)44(54-49(60)62-6)29-16-18-63-19-17-29;1-7-32-11-15-40(56(32)47(58)44(54-49(60)62-6)28-16-18-63-19-17-28)38-22-35-34-23-42-36(21-29(34)10-13-37(35)51-38)33-12-9-30(20-31(33)25-64-42)39-24-50-45(52-39)41-14-8-27(4)55(41)46(57)43(26(2)3)53-48(59)61-5;1-7-32-11-15-41(56(32)46(57)43(26(2)3)53-48(59)61-5)45-50-24-39(52-45)30-9-12-33-31(20-30)25-64-42-23-34-29(21-36(33)42)10-13-37-35(34)22-38(51-37)40-14-8-27(4)55(40)47(58)44(54-49(60)62-6)28-16-18-63-19-17-28;1-9-30-13-17-38(54(30)45(56)42(26(5)59-6)52-47(58)61-8)36-20-33-32-21-40-34(19-27(32)12-15-35(33)49-36)31-14-11-28(18-29(31)23-62-40)37-22-48-43(50-37)39-16-10-25(4)53(39)44(55)41(24(2)3)51-46(57)60-7;1-21(2)36(49-43(56)58-6)41(54)51-22(3)8-14-33(51)39-45-19-32(47-39)26-10-12-28-27(16-26)20-60-35-18-29-25(17-30(28)35)11-13-31-38(29)48-40(46-31)34-15-9-23(4)52(34)42(55)37(24(5)53)50-44(57)59-7/h10-13,20-21,23-24,26-29,40-41,43-44H,7-9,14-19,22,25H2,1-6H3,(H,50,52)(H,53,59)(H,54,60);2*9-10,12-13,20-21,23-24,26-28,32,40-41,43-44H,7-8,11,14-19,22,25H2,1-6H3,(H,50,52)(H,53,59)(H,54,60);11-12,14-15,18-19,21-22,24-26,30,38-39,41-42H,9-10,13,16-17,20,23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58);10-13,16-19,21-24,33-34,36-37,53H,8-9,14-15,20H2,1-7H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t26-,27-,28-,40-,41-,43-,44-;2*27-,32-,40-,41-,43-,44-;25-,26+,30-,38-,39-,41-,42-;22-,23-,24+,33-,34-,36-,37-/m00000/s1
InChIKeyBLKMSTONGATGDF-WHVCQHLOSA-N
XLogP36.95
TPSA911.22 Ų
H-Bond Donors17
H-Bond Acceptors50
Rotatable Bonds50
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004291.12
LogP ≤ 536.95
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1050

Analyze methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 157385847) is methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1[C@@H](C)CC[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)OCc1cc(-c2cnc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)OC)C3CCOCC3)[nH]2)ccc1-4.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)C1CCOCC1.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)OC.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)C3CCOCC3)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]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)nc54)cc2-3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is BLKMSTONGATGDF-WHVCQHLOSA-N. The full InChI is InChI=1S/3C49H59N7O8.C47H57N7O8.C44H52N8O8/c1-7-26(2)43(53-48(59)61-5)46(57)55-27(3)8-14-40(55)38-22-35-34-23-42-36(21-30(34)11-13-37(35)51-38)33-12-10-31(20-32(33)25-64-42)39-24-50-45(52-39)41-15-9-28(4)56(41)47(58)44(54-49(60)62-6)29-16-18-63-19-17-29;1-7-32-11-15-40(56(32)47(58)44(54-49(60)62-6)28-16-18-63-19-17-28)38-22-35-34-23-42-36(21-29(34)10-13-37(35)51-38)33-12-9-30(20-31(33)25-64-42)39-24-50-45(52-39)41-14-8-27(4)55(41)46(57)43(26(2)3)53-48(59)61-5;1-7-32-11-15-41(56(32)46(57)43(26(2)3)53-48(59)61-5)45-50-24-39(52-45)30-9-12-33-31(20-30)25-64-42-23-34-29(21-36(33)42)10-13-37-35(34)22-38(51-37)40-14-8-27(4)55(40)47(58)44(54-49(60)62-6)28-16-18-63-19-17-28;1-9-30-13-17-38(54(30)45(56)42(26(5)59-6)52-47(58)61-8)36-20-33-32-21-40-34(19-27(32)12-15-35(33)49-36)31-14-11-28(18-29(31)23-62-40)37-22-48-43(50-37)39-16-10-25(4)53(39)44(55)41(24(2)3)51-46(57)60-7;1-21(2)36(49-43(56)58-6)41(54)51-22(3)8-14-33(51)39-45-19-32(47-39)26-10-12-28-27(16-26)20-60-35-18-29-25(17-30(28)35)11-13-31-38(29)48-40(46-31)34-15-9-23(4)52(34)42(55)37(24(5)53)50-44(57)59-7/h10-13,20-21,23-24,26-29,40-41,43-44H,7-9,14-19,22,25H2,1-6H3,(H,50,52)(H,53,59)(H,54,60);2*9-10,12-13,20-21,23-24,26-28,32,40-41,43-44H,7-8,11,14-19,22,25H2,1-6H3,(H,50,52)(H,53,59)(H,54,60);11-12,14-15,18-19,21-22,24-26,30,38-39,41-42H,9-10,13,16-17,20,23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58);10-13,16-19,21-24,33-34,36-37,53H,8-9,14-15,20H2,1-7H3,(H,45,47)(H,46,48)(H,49,56)(H,50,57)/t26-,27-,28-,40-,41-,43-,44-;2*27-,32-,40-,41-,43-,44-;25-,26+,30-,38-,39-,41-,42-;22-,23-,24+,33-,34-,36-,37-/m00000/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 4291.12 g/mol, XLogP of 36.95, 50 rotatable bonds, 17 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1S)-2-[(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]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-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]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 157385847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).