3035060 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 16 16 8 8 8 8 8 8 8 8 8 8 7 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 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 1 1 1 1 1 2 2 3 4 5 6 7 8 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 38 41 41 41 42 42 43 43 44 44 44 45 46 46 47 47 47 49 49 50 50 51 51 51 52 52 52 53 55 55 56 56 57 57 58 59 59 59 61 61 62 62 63 63 63 64 64 65 65 42 59 46 63 27 28 35 39 40 48 54 60 127 60 66 128 23 28 72 27 29 83 26 35 84 33 40 90 37 48 95 39 44 96 38 53 98 45 53 47 112 113 54 123 124 24 27 67 25 68 69 30 31 70 28 32 71 34 39 73 74 75 76 77 78 79 38 80 81 35 36 82 42 85 86 43 87 88 40 41 89 45 46 91 92 93 94 49 50 52 54 97 99 100 101 48 51 102 55 103 56 104 57 105 106 60 107 108 109 58 110 58 111 61 62 114 115 116 117 64 118 65 119 120 121 122 66 125 66 126 1 1 1 1 2 2 2 2 2 2 2 1 1 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 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 2 1 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 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 23 13 24 27 67 1 1 26 15 32 28 71 2 1 29 14 34 39 73 1 1 33 16 36 35 82 2 1 37 17 40 41 89 1 1 44 18 52 54 97 1 1 47 21 51 48 102 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 5.4641 8.9282 8.0622 10.6603 13.2583 5.4641 12.3923 8.9282 2 2.866 2 8.9282 9.7942 7.1962 11.5263 11.5263 10.6603 4.5981 13.2013 11.8923 10.6603 2.866 8.9282 8.9282 8.4282 11.5263 8.0622 10.6603 6.3301 8.9282 7.4282 12.3923 12.3923 6.3301 12.3923 13.2583 10.6603 12.3923 5.4641 11.5263 9.7942 5.4641 14.1244 3.732 11.5833 9.7942 9.7942 9.7942 14.1244 14.9904 8.9282 3.732 12.8923 2.866 14.9904 15.8564 8.9282 15.8564 4.5981 2.866 9.7942 8.0622 8.9282 9.7942 8.0622 8.9282 9.4651 9.5108 8.3293 8.1182 12.0632 9.7942 6.8671 9.4651 9.2382 8.3913 7.4283 6.8082 7.4282 12.6044 13.0029 11.8554 7.1962 10.9893 6.5422 6.9407 12.8598 13.6569 11.1972 10.9893 9.1836 9.5822 5.252 4.8535 11.1972 4.5981 3.732 13.791 10.9936 10.4048 10.0063 9.7942 13.5874 14.9904 8.7162 8.3176 4.3426 3.9441 13.2567 14.9904 16.3933 11.1972 10.6603 16.3933 4.2881 4.0611 4.9081 10.3312 7.5252 9.5482 8.9282 8.3082 2.3291 3.403 10.3312 7.5252 2.3291 8.3913 1.75 1.75 3.25 5.75 3.25 5.75 -0.25 -1.25 4.75 7.25 5.75 -7.25 4.25 4.75 3.25 1.25 -1.25 4.25 6.3378 7.2888 -3.25 3.25 4.75 5.75 6.616 4.25 4.25 4.75 4.25 7.482 6.6161 4.75 1.75 3.25 2.75 1.25 -0.25 5.75 4.75 0.25 0.25 2.75 1.75 4.75 6.3378 1.25 -2.75 -1.75 2.75 1.25 -3.25 5.75 7.2888 4.25 3.25 1.75 -4.25 2.75 1.25 6.25 -4.75 -4.75 2.75 -5.75 -5.75 -6.25 5.06 5.538 5.5895 6.0791 3.94 3.63 3.94 7.172 8.019 7.792 7.2361 6.6162 5.9961 4.1674 4.8577 2.06 5.37 2.94 2.6674 3.3577 0.7751 0.7751 -0.56 1.56 0.3577 -0.3326 3.3326 2.6423 -1.56 3.63 4.13 6.1462 6.1462 1.1423 1.8326 -3.37 3.06 0.63 -2.6674 -3.3577 5.6423 6.3326 7.7904 3.87 1.44 -2.94 -3.87 3.06 1.7869 0.94 0.7131 -4.44 -4.44 2.75 3.37 2.75 2.94 2.94 -6.06 -6.06 7.56 -7.56 8 8 8 8 6 6 5 6 6 8 8 8 6 5 8 8 8 8 8 8 8 8 8 8 19 19 20 20 23 26 29 33 37 38 43 43 44 47 49 50 55 56 57 57 61 62 64 65 38 53 45 53 13 15 14 16 17 45 49 50 18 21 55 56 58 58 61 62 64 65 66 66 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC0060000000000000000000000000016000000030600000000000000001D000001E04100800000D2CC5DE04BF9E96C99208A80335F77C0002802DB132B009D981BE7888886E3AE2D9339470002ED613C8D827BFC9A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>)-4-amino-3-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1<I>H</I>-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BHSURCCZOBVHJJ-NWOHMYAQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 954.40918056 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H62N10O10S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 955.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCSC)NC(=O)C(CC3=CC=C(C=C3)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC3=CC=C(C=C3)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 381 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 954.40918056 66 7 7 0 0 0 0 0 1 -1