6324663 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 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 2 3 4 5 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 27 27 28 29 29 31 31 31 32 32 32 34 34 34 35 35 35 36 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 43 45 45 45 46 46 46 48 49 49 49 50 50 50 51 51 51 52 52 54 54 54 55 55 55 56 56 57 57 58 58 59 59 60 60 61 63 63 65 65 65 28 30 33 41 44 112 44 47 53 62 123 61 24 27 28 29 33 76 30 35 77 32 41 81 36 48 92 37 47 98 42 53 100 43 48 49 61 113 58 64 63 65 122 64 127 128 64 129 130 25 30 66 26 67 68 27 69 70 71 72 29 31 73 36 74 75 33 34 78 38 39 79 40 44 80 43 41 46 82 83 84 85 86 87 88 89 90 91 45 47 93 94 50 51 95 52 96 97 99 53 54 101 102 103 104 105 106 107 56 57 55 108 109 58 110 111 59 114 60 115 116 117 62 118 62 119 63 120 121 124 125 126 2 2 2 2 1 1 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 2 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 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 24 11 25 30 66 1 1 29 12 31 28 73 2 1 32 14 34 33 78 2 1 35 13 40 44 80 1 1 37 16 46 41 82 2 1 42 17 45 47 93 1 1 49 19 54 53 101 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 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6.0194 4.8082 13.6524 5.6602 4.6642 2.7536 2.7077 3.5833 4.3102 3.5748 3.0972 6.106 5.5727 5.0747 5.608 6.7873 3.2025 5.2349 4.3678 7.265 6.7317 3.6942 2.8271 2.9284 2.6821 4.0545 2 2.3069 2.261 3.1366 8.6019 7.5515 9.1371 8.4186 4.3655 7.2202 3.6964 0.7109 6.2202 4.7202 0.0417 -1.6566 4.2122 -4.9001 4.7256 2.4092 5.7202 2.3581 1.3845 1.3289 -1.2965 0.182 -3.6129 -5.5181 -6.2384 -6.8053 -5.158 5.7202 6.1269 5.3838 4.5177 4.0565 3.0784 6.2202 2.7694 2.0491 2.7182 1.071 6.2202 1.7912 1.998 0.4018 0.762 7.2202 1.689 -0.3184 1.0481 5.7202 -0.0094 2.9762 0.3507 0.3899 -2.9438 -0.6785 0.9688 3.2852 -1.9657 -3.2528 -4.231 4.2633 2.6161 -4.54 4.5724 2.9251 -4.5911 3.9032 -5.2602 -5.8272 -6.9075 5.3825 6.4913 6.6638 5.0193 5.8445 3.9281 4.2656 3.27 2.791 3.3833 1.8028 5.1002 2.6556 1.2626 5.6002 2.9646 1.3916 0.8626 -0.013 -0.0589 0.1723 0.5704 1.3516 7.2202 7.8402 7.2202 1.6945 -0.51 1.1129 -0.6158 2.9978 3.5901 1.5205 -0.0249 -1.4881 -3.5503 -0.2177 -1.0934 -1.1393 1.0977 1.5752 0.8399 -3.2312 -2.6389 -4.2526 -4.8449 5.9102 -3.4214 4.6782 2.0096 -4.5184 -3.926 5.1788 2.5102 -4.7344 -5.4925 -6.43 4.8187 -6.4468 -7.3224 -7.3682 -6.9969 -7.2202 -5.3496 -4.5516 8 8 8 8 6 6 6 6 8 5 5 6 8 8 8 8 8 8 15 15 18 18 24 29 32 35 36 37 42 49 52 52 56 57 59 60 36 48 43 48 30 12 14 13 43 16 17 19 56 57 59 60 62 62 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1670 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C0000030000000000000000001C000001E00100800000D2CC19E043F9E97C99200A80335F77C0002802DB132A009D981BE78888A6E32C2D9339470002CD613D8D8279CC9A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1<I>H</I>-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-(sarcosylamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PFGWGEPQIUAZME-NXSMLHPHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 911.49773532 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C42H65N13O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 912.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 358 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 911.49773532 65 7 7 0 0 0 0 0 1 512