24755604 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 11 11 11 8 8 8 8 8 8 8 8 8 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 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 1 2 1 3 1 7 -1 10 -1 15 -1 4 4 5 6 7 8 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 29 29 29 30 30 30 31 31 31 34 34 35 36 36 36 37 37 38 38 39 39 39 40 40 40 41 41 42 42 43 43 44 44 45 46 46 46 47 47 47 48 49 50 50 50 51 51 52 52 52 53 53 54 54 54 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 66 32 52 28 32 33 33 35 55 55 122 123 21 25 28 19 35 75 17 65 18 65 18 20 23 67 22 68 69 24 33 70 27 32 71 26 72 73 29 30 74 34 76 77 37 38 78 79 80 31 81 82 83 84 85 86 36 87 88 43 44 39 40 89 90 41 91 42 92 46 93 94 50 95 96 45 97 45 98 48 99 49 100 51 55 101 102 48 49 53 103 104 105 106 107 56 57 54 108 109 58 59 110 111 112 60 113 61 114 62 65 63 115 64 116 64 117 66 118 66 119 120 121 1 1 2 2 1 2 2 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 19 14 20 23 67 1 1 21 13 24 33 70 1 1 22 20 27 32 71 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 20.7515 10.4203 0 14.6893 4.3301 15.5553 0.866 1.732 19.8855 20.7515 19.0194 16.5859 3.4641 18.1534 9.4693 7.8512 9.1602 8.1602 18.1534 17.2874 2.5981 16.4214 19.0194 2.5981 4.3301 19.0194 16.4214 3.4641 1.732 3.4641 2.5981 15.5553 1.732 5.1962 19.0194 2.5981 19.8855 18.1534 19.0194 1.732 19.8855 18.1534 6.0622 5.1962 19.0194 19.8855 6.9282 6.9282 6.0622 1.732 19.0194 13.8233 7.7942 12.9573 19.8855 18.1534 19.8855 8.6602 7.7942 18.1534 19.8855 9.5263 8.6602 19.0194 8.6602 9.5263 18.6904 17.6859 16.8889 2.5981 16.9583 19.2315 19.63 2.5981 17.6165 4.7287 3.9316 15.8014 16.4214 17.0414 2.042 1.1951 1.422 3.7741 4.001 3.1541 2.386 1.9875 2.8101 3.2087 20.4224 17.6165 18.4089 18.8074 1.52 1.1215 20.4224 17.6165 6.0622 4.6592 20.496 20.0975 7.4651 6.0622 1.112 1.732 2.3521 14.2218 13.4248 12.6473 12.4203 13.2673 17.6165 20.4224 7.2573 17.6165 20.4224 10.0632 8.6602 19.0194 10.0632 17.1228 16.049 0 8.8803 8.6015 5.5 7.1015 7 9.1015 7.6015 4.5 1 1 14.62 8.6015 4.5 9.1893 9.1893 10.1404 10.1404 5.5 6 9.1015 5.5 6 10.1015 9.1015 7 4.5 7.6015 10.6015 10.6015 7.1015 6 8.6015 8.6015 4 6.1015 7.5 7.5 3 5.6015 8.5 8.5 9.1015 7.6015 9 2.5 7.6015 8.6015 7.1015 4.6015 10 6 7.1015 5.5 1.5 10.5 10.5 7.6015 6.1015 11.5 11.5 7.1015 5.6015 12 8.6015 6.1015 5.19 6.475 6.475 8.4815 5.19 5.4174 6.1077 10.7215 4.19 9.5765 9.5765 4.5 3.88 4.5 11.1385 10.9115 10.0646 10.0646 10.9115 11.1385 7.6841 6.9939 5.5189 6.2092 7.19 7.19 3.1077 2.4174 6.1841 5.4939 8.81 8.81 9.7215 7.2915 2.3923 3.0826 8.9115 6.4815 4.6015 3.9815 4.6015 6.475 6.475 6.0369 5.19 4.9631 10.19 10.19 5.7915 11.81 11.81 7.4115 4.9815 12.62 5.7915 14.93 14.93 8 8 8 8 8 5 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 15 15 16 16 17 19 21 22 26 26 34 34 37 38 41 42 43 44 47 47 51 51 53 53 56 57 58 59 60 61 62 63 17 65 18 65 18 14 13 27 37 38 43 44 41 42 45 45 48 49 48 49 56 57 58 59 60 61 62 63 64 64 66 66 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC300000000000000000000000000001600000003060C180000000000001D400001E00180800000D28E19B06331887C00400AA0223F238008200022000001C88A1A804980A20B2809131862008649600988807BFC8E08EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;4-[[(1S,3R)-4-ethoxy-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]butyl]amino]-4-oxo-butanoate;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoate;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate;(2S)-3-methyl-2-[1-oxopentyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoate;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;4-[[(2<I>S</I>,4<I>R</I>)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate;(2<I>S</I>)-3-methyl-2-[pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoate;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoate;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxidanylidene-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxidanylidene-butanoate;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoate;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;4-[[(1S,3R)-4-ethoxy-4-keto-3-methyl-1-(4-phenylbenzyl)butyl]amino]-4-keto-butyrate;(2S)-3-methyl-2-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzyl]-valeryl-amino]butyrate;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29N5O3.C24H29NO5.3Na.H2O/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;;;;/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H2,25,26,27,28,31,32);4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;1H2/q;;3*+1;/p-3/t22-;17-,21+;;;;/m01..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UOLUPHRXIRFONO-JOYYXRJNSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 930.38801026 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C48H57N6Na3O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 931.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=N[N-]3)C(C(C)C)C(=O)[O-].CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].O.[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=N[N-]3)[C@@H](C(C)C)C(=O)[O-].CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].O.[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 197 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 930.38801026 66 3 3 0 0 0 0 0 6 -1