11963975 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 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 26 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 39 39 39 40 40 40 41 41 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 49 49 50 51 51 52 53 27 28 37 38 42 49 50 47 106 48 107 51 109 54 23 24 28 27 31 67 29 38 69 38 43 88 42 89 90 17 50 52 53 52 53 54 110 111 21 22 23 55 22 25 26 24 56 27 57 58 59 60 61 62 63 64 65 29 30 66 33 34 35 32 37 68 36 70 71 72 73 74 75 76 77 78 79 80 39 40 81 42 41 82 83 41 84 85 86 87 44 45 46 91 92 93 94 95 96 97 98 99 48 49 100 50 101 51 102 103 104 105 108 54 2 2 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 20 21 22 23 55 1 1 22 20 21 24 56 1 1 23 11 20 27 57 1 1 29 13 30 28 66 2 1 31 12 32 37 68 3 1 47 7 48 49 100 1 1 48 8 50 47 101 2 1 49 6 47 51 102 1 1 50 6 16 48 103 1 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 5.2036 4.403 6.902 3.403 8.4981 5.4284 3.5316 2.8593 6.7017 6.7017 5.903 6.8509 3.403 1.903 8.8582 4.6194 5.4284 4.1194 5.3004 7.4418 8.3083 7.4418 6.4908 6.4908 8.8083 8.8083 6.1817 4.903 4.403 4.903 6.5418 5.5637 5.403 4.0369 5.769 5.2547 7.211 2.903 5.7087 4.3637 4.8177 8.1891 1.403 0.903 0.5369 2.269 4.1194 3.8104 5.1194 4.6194 5.7072 3.8104 5.1194 5.7072 7.7874 7.7874 5.8784 5.9538 6.7429 8.2714 9.1183 9.3453 9.3453 9.1183 8.2714 4.093 7.4573 6.127 3.093 4.9497 5.5421 4.866 5.713 5.9399 3.7269 3.5 4.3469 6.079 6.3059 5.459 4.7832 6.2611 5.9901 3.8112 4.0822 5.0991 4.2652 1.593 9.4647 8.6667 0.366 0.593 1.4399 0.8469 0 0.2269 1.959 2.8059 2.579 3.507 3.7134 5.7318 4.067 5.1499 5.8781 3.7838 2.3986 3.2207 7.0661 5.6649 4.6838 15.6759 14.5739 18.8564 11.1098 16.7464 2.3561 0.596 2.6651 0.7005 6.1872 13.7079 16.2111 12.8419 11.9759 18.4406 3.9438 4.5316 5.4827 7.2052 14.2079 13.7079 13.2079 14.5169 12.8989 12.8419 14.5739 15.468 13.7079 12.8419 11.9759 17.1622 17.3701 11.1098 11.4759 12.4759 18.3211 17.9053 11.9759 19.2122 18.7751 19.6661 17.6974 11.1098 10.2438 11.6098 10.6098 1.405 2.3561 1.405 2.9438 0.596 4.5316 5.4827 6.2917 14.9845 12.4313 14.6139 12.5889 12.3325 12.5319 12.3049 13.1519 14.2639 15.1109 14.8839 13.3788 16.0822 16.7014 13.3788 17.2838 16.7505 10.7998 10.5729 11.4198 12.0128 11.1659 10.9389 11.9389 12.7859 13.0128 17.9185 18.9307 19.7646 19.0566 18.2227 20.2186 19.9476 12.5128 18.3117 19.0302 10.5538 9.7069 9.9338 12.1468 11.9198 11.0729 10.0729 10.2998 11.1468 1.502 2.9684 1.502 3.2253 0.3242 0 0.0296 2.2502 4.34 0.1989 7.7068 7.27 8 8 8 8 8 6 6 6 6 3 5 5 6 6 16 16 17 18 18 20 22 23 29 31 47 48 49 50 17 52 53 52 53 55 56 27 13 32 7 8 51 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000001800600162C480002C0000000000000000018000001E00180800000FBCE18306071007C816002A008331340010800B1280A015408188000083581A00C8201E40000F1E02930001F8B9828F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxo-propyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(tert-butylamino)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,2<I>S</I>,5<I>S</I>)-<I>N</I>-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2<I>S</I>)-2-(<I>tert</I>-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,5S)-N-[4-azanyl-1-cyclobutyl-3,4-bis(oxidanylidene)butan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-diketo-propyl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H45N5O5.C8H12N4O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37);2-5,8,13-15H,1H2,(H2,9,16)/t15-,16?,17-,18-,20+;3-,4-,5-,8-/m01/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SSKJIXBSBNPQGC-SMWNZGELSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 763.42283905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H57N9O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 763.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 294 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 763.42283905 54 9 8 1 0 0 0 0 2 -1