methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

C223H261N37O37 — CID 162042667

IUPACmethyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCCC[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](CCC)NC(=O)OC)[nH]2)ccc1-4.COC(=O)NC(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(C)C)C5)[nH]1)[C@@H](C)O.COC(=O)N[C@@H](C)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(C)C)[nH]3)ccc2-4)[nH]1.COC(=O)N[C@@H](CO)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)C(C)C)[nH]2)ccc1-4.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)C6CC6)nc54)cc2-3)[nH]1)C(C)C
InChIInChI=1S/C46H55N7O7.C45H52N8O7.C45H53N7O8.C44H51N7O8.C43H50N8O7/c1-7-9-35(50-45(56)58-5)43(54)52-25(3)11-17-39(52)37-21-32-31-22-41-33(20-27(31)14-16-34(32)48-37)30-15-13-28(19-29(30)24-60-41)38-23-47-42(49-38)40-18-12-26(4)53(40)44(55)36(10-8-2)51-46(57)59-6;1-22(2)37(50-44(56)58-5)42(54)52-23(3)7-15-34(52)40-46-20-33(48-40)27-11-13-29-28(17-27)21-60-36-19-30-26(18-31(29)36)12-14-32-39(30)49-41(47-32)35-16-8-24(4)53(35)43(55)38(25-9-10-25)51-45(57)59-6;1-22(2)39(49-44(56)58-6)42(54)51-23(3)8-14-36(51)34-18-31-30-19-38-32(17-26(30)11-13-33(31)47-34)29-12-10-27(16-28(29)21-60-38)35-20-46-41(48-35)37-15-9-24(4)52(37)43(55)40(25(5)53)50-45(57)59-7;1-22(2)39(49-44(56)58-6)42(54)51-24(4)8-14-37(51)40-45-19-34(47-40)26-9-11-28-27(15-26)21-59-38-18-29-25(16-31(28)38)10-12-32-30(29)17-33(46-32)36-13-7-23(3)50(36)41(53)35(20-52)48-43(55)57-5;1-21(2)36(49-43(55)57-7)41(53)51-23(4)8-14-33(51)38-44-19-32(47-38)26-10-12-28-27(16-26)20-58-35-18-29-25(17-30(28)35)11-13-31-37(29)48-39(46-31)34-15-9-22(3)50(34)40(52)24(5)45-42(54)56-6/h13-16,19-20,22-23,25-26,35-36,39-40H,7-12,17-18,21,24H2,1-6H3,(H,47,49)(H,50,56)(H,51,57);11-14,17-20,22-25,34-35,37-38H,7-10,15-16,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);10-13,16-17,19-20,22-25,36-37,39-40,53H,8-9,14-15,18,21H2,1-7H3,(H,46,48)(H,49,56)(H,50,57);9-12,15-16,18-19,22-24,35-37,39,52H,7-8,13-14,17,20-21H2,1-6H3,(H,45,47)(H,48,55)(H,49,56);10-13,16-19,21-24,33-34,36H,8-9,14-15,20H2,1-7H3,(H,44,47)(H,45,54)(H,46,48)(H,49,55)/t25-,26-,35-,36-,39-,40-;23-,24-,34-,35-,37-,38-;23-,24-,25+,36-,37-,39-,40?;23-,24-,35-,36-,37-,39-;22-,23-,24-,33-,34-,36-/m00000/s1
InChIKeyYXMDWAFTRXMAIO-QAOWJTPTSA-N
MW4051.76 g/mol
LogP34.36
Rot. Bonds46

About methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 162042667) has the molecular formula C223H261N37O37 and a molecular weight of 4051.76 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
PubChem CID162042667
Molecular FormulaC223H261N37O37
Molecular Weight4051.76 g/mol
Exact Mass4048.97
IUPAC Namemethyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCCC[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](CCC)NC(=O)OC)[nH]2)ccc1-4.COC(=O)NC(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(C)C)C5)[nH]1)[C@@H](C)O.COC(=O)N[C@@H](C)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(C)C)[nH]3)ccc2-4)[nH]1.COC(=O)N[C@@H](CO)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)C(C)C)[nH]2)ccc1-4.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)C6CC6)nc54)cc2-3)[nH]1)C(C)C
InChIInChI=1S/C46H55N7O7.C45H52N8O7.C45H53N7O8.C44H51N7O8.C43H50N8O7/c1-7-9-35(50-45(56)58-5)43(54)52-25(3)11-17-39(52)37-21-32-31-22-41-33(20-27(31)14-16-34(32)48-37)30-15-13-28(19-29(30)24-60-41)38-23-47-42(49-38)40-18-12-26(4)53(40)44(55)36(10-8-2)51-46(57)59-6;1-22(2)37(50-44(56)58-5)42(54)52-23(3)7-15-34(52)40-46-20-33(48-40)27-11-13-29-28(17-27)21-60-36-19-30-26(18-31(29)36)12-14-32-39(30)49-41(47-32)35-16-8-24(4)53(35)43(55)38(25-9-10-25)51-45(57)59-6;1-22(2)39(49-44(56)58-6)42(54)51-23(3)8-14-36(51)34-18-31-30-19-38-32(17-26(30)11-13-33(31)47-34)29-12-10-27(16-28(29)21-60-38)35-20-46-41(48-35)37-15-9-24(4)52(37)43(55)40(25(5)53)50-45(57)59-7;1-22(2)39(49-44(56)58-6)42(54)51-24(4)8-14-37(51)40-45-19-34(47-40)26-9-11-28-27(15-26)21-59-38-18-29-25(16-31(28)38)10-12-32-30(29)17-33(46-32)36-13-7-23(3)50(36)41(53)35(20-52)48-43(55)57-5;1-21(2)36(49-43(55)57-7)41(53)51-23(4)8-14-33(51)38-44-19-32(47-38)26-10-12-28-27(16-26)20-58-35-18-29-25(17-30(28)35)11-13-31-37(29)48-39(46-31)34-15-9-22(3)50(34)40(52)24(5)45-42(54)56-6/h13-16,19-20,22-23,25-26,35-36,39-40H,7-12,17-18,21,24H2,1-6H3,(H,47,49)(H,50,56)(H,51,57);11-14,17-20,22-25,34-35,37-38H,7-10,15-16,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);10-13,16-17,19-20,22-25,36-37,39-40,53H,8-9,14-15,18,21H2,1-7H3,(H,46,48)(H,49,56)(H,50,57);9-12,15-16,18-19,22-24,35-37,39,52H,7-8,13-14,17,20-21H2,1-6H3,(H,45,47)(H,48,55)(H,49,56);10-13,16-19,21-24,33-34,36H,8-9,14-15,20H2,1-7H3,(H,44,47)(H,45,54)(H,46,48)(H,49,55)/t25-,26-,35-,36-,39-,40-;23-,24-,34-,35-,37-,38-;23-,24-,25+,36-,37-,39-,40?;23-,24-,35-,36-,37-,39-;22-,23-,24-,33-,34-,36-/m00000/s1
InChIKeyYXMDWAFTRXMAIO-QAOWJTPTSA-N
XLogP34.36
TPSA910.85 Ų
H-Bond Donors19
H-Bond Acceptors47
Rotatable Bonds46
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004051.76
LogP ≤ 534.36
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1047

Analyze methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2R)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-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-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-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-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-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)-1-[(2R)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-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-[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]-5-methylpyrrolidin-1-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate
CID 159462289
methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155196189
methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-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
CID 147407655
methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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
CID 129252938
methyl N-[(2S)-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-oxopropan-2-yl]carbamate
CID 157470630
methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 159952557
[(1S)-2-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamic acid
CID 90236842
methyl N-[(1S)-2-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
CID 161076004
methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[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
CID 159457633
[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-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-methyl-1-oxobutan-2-yl]carbamic acid
CID 90236282
methyl N-[1-[2-[5-[6-[1-[3-methoxy-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
CID 123867737
methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-4-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-methyl-1-oxobutan-2-yl]carbamate
CID 155196211

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 162042667) is methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CCC[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](CCC)NC(=O)OC)[nH]2)ccc1-4.COC(=O)NC(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(C)C)C5)[nH]1)[C@@H](C)O.COC(=O)N[C@@H](C)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(C)C)[nH]3)ccc2-4)[nH]1.COC(=O)N[C@@H](CO)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)C(C)C)[nH]2)ccc1-4.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)C6CC6)nc54)cc2-3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?
The InChIKey is YXMDWAFTRXMAIO-QAOWJTPTSA-N. The full InChI is InChI=1S/C46H55N7O7.C45H52N8O7.C45H53N7O8.C44H51N7O8.C43H50N8O7/c1-7-9-35(50-45(56)58-5)43(54)52-25(3)11-17-39(52)37-21-32-31-22-41-33(20-27(31)14-16-34(32)48-37)30-15-13-28(19-29(30)24-60-41)38-23-47-42(49-38)40-18-12-26(4)53(40)44(55)36(10-8-2)51-46(57)59-6;1-22(2)37(50-44(56)58-5)42(54)52-23(3)7-15-34(52)40-46-20-33(48-40)27-11-13-29-28(17-27)21-60-36-19-30-26(18-31(29)36)12-14-32-39(30)49-41(47-32)35-16-8-24(4)53(35)43(55)38(25-9-10-25)51-45(57)59-6;1-22(2)39(49-44(56)58-6)42(54)51-23(3)8-14-36(51)34-18-31-30-19-38-32(17-26(30)11-13-33(31)47-34)29-12-10-27(16-28(29)21-60-38)35-20-46-41(48-35)37-15-9-24(4)52(37)43(55)40(25(5)53)50-45(57)59-7;1-22(2)39(49-44(56)58-6)42(54)51-24(4)8-14-37(51)40-45-19-34(47-40)26-9-11-28-27(15-26)21-59-38-18-29-25(16-31(28)38)10-12-32-30(29)17-33(46-32)36-13-7-23(3)50(36)41(53)35(20-52)48-43(55)57-5;1-21(2)36(49-43(55)57-7)41(53)51-23(4)8-14-33(51)38-44-19-32(47-38)26-10-12-28-27(16-26)20-58-35-18-29-25(17-30(28)35)11-13-31-37(29)48-39(46-31)34-15-9-22(3)50(34)40(52)24(5)45-42(54)56-6/h13-16,19-20,22-23,25-26,35-36,39-40H,7-12,17-18,21,24H2,1-6H3,(H,47,49)(H,50,56)(H,51,57);11-14,17-20,22-25,34-35,37-38H,7-10,15-16,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);10-13,16-17,19-20,22-25,36-37,39-40,53H,8-9,14-15,18,21H2,1-7H3,(H,46,48)(H,49,56)(H,50,57);9-12,15-16,18-19,22-24,35-37,39,52H,7-8,13-14,17,20-21H2,1-6H3,(H,45,47)(H,48,55)(H,49,56);10-13,16-19,21-24,33-34,36H,8-9,14-15,20H2,1-7H3,(H,44,47)(H,45,54)(H,46,48)(H,49,55)/t25-,26-,35-,36-,39-,40-;23-,24-,34-,35-,37-,38-;23-,24-,25+,36-,37-,39-,40?;23-,24-,35-,36-,37-,39-;22-,23-,24-,33-,34-,36-/m00000/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 4051.76 g/mol, XLogP of 34.36, 46 rotatable bonds, 19 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-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-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-hydroxy-1-[(2S,5S)-2-[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]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-1-oxopropan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]-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]-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162042667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).