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42 42 44 44 45 45 46 46 46 47 47 48 48 48 49 49 50 50 51 51 52 52 53 53 54 55 55 55 56 56 57 57 58 59 60 60 61 61 62 63 63 64 64 65 65 66 66 67 67 69 69 70 71 71 71 72 72 73 73 74 74 75 75 76 76 77 22 29 24 25 29 31 34 41 43 68 71 20 23 24 25 28 87 26 31 89 34 35 94 29 46 95 32 41 97 37 43 106 59 62 124 57 131 132 63 135 136 21 25 78 22 79 80 23 81 82 83 26 27 84 30 85 86 33 34 88 38 39 32 36 90 44 45 40 43 91 47 92 93 41 42 96 50 98 51 99 49 100 101 48 102 103 52 104 53 105 57 107 108 60 61 55 109 110 56 59 54 111 54 112 58 113 58 114 115 63 116 117 62 64 118 119 120 121 65 122 66 123 67 125 126 69 127 68 128 68 129 70 130 70 133 134 72 137 138 73 74 75 139 76 140 77 141 77 142 143 1 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 20 10 21 25 78 1 1 22 1 23 21 81 2 1 26 12 27 24 84 2 1 28 11 33 34 88 1 1 32 15 36 31 90 2 1 35 13 43 40 91 2 1 37 16 42 41 96 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 6.31 8.874 8.0079 4.81 9.74 8.0079 9.74 8.874 15.8022 8.0079 6.2759 10.606 7.1419 4.81 11.472 9.74 5.567 2.31 13.2041 7.1419 6.4049 6.81 7.7987 8.874 7.1419 9.74 9.74 6.2759 5.31 10.606 10.606 11.472 5.4098 7.1419 8.0079 12.3381 10.606 10.606 11.472 8.0079 10.606 11.472 8.874 4.5438 5.4098 3.81 13.2041 11.472 7.1419 11.472 12.3381 3.6778 4.5438 12.3381 12.3381 7.0388 3.31 3.6778 6.2341 13.2041 14.0701 6.0603 12.3381 7.7067 14.0701 14.9361 5.7497 14.9361 7.396 6.4175 16.6682 17.5342 17.5342 18.4002 18.4002 19.2663 19.2663 6.3649 6.0395 5.8684 7.1474 7.7978 8.4152 10.2769 9.1294 9.5279 5.7389 6.2759 11.1429 12.009 7.471 11.9395 12.7366 6.605 5.12 10.606 12.009 10.0691 11.472 8.6185 8.22 11.6841 12.0826 4.5438 5.9468 9.74 3.9177 3.2274 11.26 10.8614 11.472 12.875 3.1409 4.5438 12.875 12.5501 12.9486 3.2023 3.8926 3.1409 6.1063 12.6671 14.0701 4.9507 12.126 11.7275 8.3134 14.0701 15.4731 5.143 2 2 7.8101 6.2249 13.2041 13.741 16.2697 17.0667 16.9973 18.4002 18.4002 19.8032 19.8032 -4.5308 -1.0899 -0.5899 -3.6648 -0.5899 0.4101 0.4101 0.9101 0.9101 -2.5899 -0.5899 -2.0899 1.9101 -5.3969 0.4101 2.4101 4.242 -6.2629 5.4101 -2.0899 -2.757 -3.6648 -3.5618 -2.0899 -1.0899 -2.5899 -3.5899 0.4101 -4.5308 -4.0899 -1.0899 -0.5899 0.9101 0.9101 2.4101 -1.0899 1.9101 -5.0899 -3.5899 3.4101 0.9101 2.4101 1.9101 0.4101 1.9101 -5.3969 -0.5899 3.4101 3.9101 -5.5899 -4.0899 0.9101 2.4101 -5.0899 3.9101 4.8988 -6.2629 1.9101 3.505 0.4101 -1.0899 5.105 4.9101 5.6431 0.9101 -0.5899 6.0555 0.4101 6.5936 6.7998 0.4101 0.9101 1.9101 0.4101 2.4101 0.9101 1.9101 -1.7452 -2.2562 -3.0678 -4.1849 -4.1818 -3.6278 -2.8999 -3.4823 -4.1726 -0.8999 1.0301 -2.3999 -0.2799 2.7201 -1.5649 -1.5649 2.2201 -5.9338 2.5301 0.7201 -5.3999 -2.9699 3.3024 3.9927 1.8274 2.5177 -0.2099 2.2201 3.0301 -4.7863 -5.1848 3.9927 3.3024 -6.2099 -3.7799 0.6001 3.0301 -5.3999 3.3274 4.0177 -6.8735 -6.4749 2.2201 2.8983 0.7201 -1.7099 4.175 5.4927 4.8024 5.5152 1.5301 -0.8999 6.1834 -6.7998 -5.726 7.0551 7.3892 6.0301 5.1001 -0.0649 -0.0649 2.2201 -0.2099 3.0301 0.6001 2.2201 8 8 6 6 5 5 8 8 5 8 8 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 20 22 26 28 30 30 32 33 33 35 37 38 39 44 45 47 47 49 49 50 51 52 53 56 56 60 61 62 64 65 66 67 69 72 72 73 74 75 76 59 62 78 1 27 33 38 39 36 44 45 40 42 50 51 52 53 60 61 56 59 54 54 58 58 62 64 65 66 67 69 68 68 70 70 73 74 75 76 77 77 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C000003060C183000000005801F400001E00100000000C3CE19E063CCEF3C99400A80335775C0082882031222008D9A1BE6C990E66F2C4B5BB9F3828E6D611D8E807BAC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-6-[(4-benzyloxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminoethyl)carbamic acid [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-3-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosan-20-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>S</I>,6<I>S</I>,9<I>S</I>,12<I>R</I>,15<I>S</I>,18<I>S</I>,20<I>R</I>)-9-(4-aminobutyl)-3-benzyl-12-(1<I>H</I>-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] <I>N</I>-(2-aminoethyl)carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,6S,9S,12R,15S,18S,20R)-9-(4-azanylbutyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-3-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-azanylethyl)carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminoethyl)carbamic acid [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-6-(4-benzoxybenzyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaketo-15-phenyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosan-20-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VMZMNAABQBOLAK-DBILLSOUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1046.50142372 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C58H66N10O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1047.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 281 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1046.50142372 77 7 7 0 0 0 0 0 1 -1