6026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 8 8 8 8 8 8 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 9 10 10 11 12 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 35 35 36 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 45 46 48 48 49 49 51 51 51 52 52 52 53 53 55 55 55 56 56 56 58 58 59 59 60 60 60 62 62 62 63 63 64 64 65 65 66 66 67 67 67 69 69 70 70 71 72 72 73 73 74 74 75 34 36 37 46 47 53 123 50 54 57 68 145 68 29 33 34 27 31 36 39 43 46 37 45 101 38 104 105 47 51 111 48 54 113 50 52 117 49 61 57 60 122 61 135 136 61 137 138 74 76 76 146 147 76 148 149 28 34 77 30 78 79 32 37 80 31 81 82 83 84 35 85 86 35 87 88 89 90 38 40 91 41 47 92 44 93 94 42 95 96 43 97 98 99 100 49 102 103 50 106 107 48 53 108 109 110 55 57 112 54 56 114 115 116 58 118 119 59 120 121 63 64 65 66 62 68 124 67 125 126 69 127 70 128 72 129 73 130 74 131 132 71 133 71 134 139 75 140 75 141 142 143 144 2 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 1 1 1 2 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 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 27 13 28 34 77 3 1 29 12 32 37 80 3 1 38 16 36 40 91 3 1 39 14 41 47 92 3 1 48 18 46 53 108 3 1 51 17 55 57 112 3 1 52 19 54 56 114 3 1 60 21 62 68 124 3 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 13.042 14.5945 10.5388 8.8755 9.5991 11.1934 10.6582 10.4503 7.001 3.403 4.269 13.042 15.1298 10.5697 11.074 16.4966 8.7331 9.2913 8.964 19.6771 6.001 21.3713 20.2124 3.403 2.5369 4.269 14.542 15.1298 12.233 16.0808 16.0808 12.542 13.851 13.5421 13.542 15.3377 11.2819 16.2887 10.4651 17.0319 11.3787 12.0478 11.5478 17.9829 10.1229 9.8265 9.5991 10.0344 18.7261 9.915 7.8671 8.7561 10.9855 9.4992 7.8671 7.805 7.001 7.001 7.0618 5.135 20.4203 5.135 6.135 7.001 7.2698 6.1108 4.269 4.269 5.269 6.135 5.269 6.5266 5.3676 4.269 5.5756 3.403 14.2605 14.5928 15.3819 12.136 16.2097 16.6974 16.6974 16.2097 12.6068 11.9355 14.161 14.4174 14.1484 13.4772 15.828 9.9452 16.5433 17.3229 11.0687 11.8803 12.4627 12.5494 12.1142 11.3562 11.5347 18.4715 17.6919 17.0863 16.0359 10.0366 9.5033 10.1633 18.2375 19.0172 8.7331 8.404 8.7016 9.3457 11.0718 11.6051 8.5032 8.0791 8.4776 7.3164 8.0961 6.538 11.7831 5.672 5.7456 5.3471 6.135 7.538 7.8594 5.9819 3.6584 4.0569 4.732 6.135 21.8321 21.5002 20.6731 19.6227 4.732 6.6555 4.778 4.8796 4.481 5.1148 2.866 2.5369 2 4.269 4.8059 2.8223 6.1447 5.5023 -2.3229 -5.1775 0.2514 1.8987 0.9206 -2.6775 -3.6775 -5.1775 4.5544 4.4974 -2.683 3.855 6.7627 -3.6775 -0.3666 2.2588 5.0643 -4.1775 4.7042 3.417 -0.6775 0.8225 0.8225 3.6884 2.8793 5.1422 3.1883 4.1884 6.0932 5.1422 3.6884 6.0932 5.4755 4.8331 5.7845 -3.6775 5.1154 -4.0843 -3.3411 -2.4751 5.4244 3.546 -2.0139 -4.1775 -1.0357 4.7553 2.5678 -4.1775 1.2807 -0.7267 0.6115 -5.1775 0.9716 -3.6775 -5.6775 1.6408 -3.6775 4.3952 -2.6775 -5.1775 -6.6775 2.6189 1.3318 -2.1775 -4.1775 -5.6775 -7.1775 -6.6775 3.2881 2.0009 -1.1775 2.979 0.3225 4.2408 2.5693 2.3129 4.5298 2.5819 3.2532 4.1235 4.7948 6.7098 6.2221 4.6052 5.3943 6.2221 6.7098 6.1994 -3.3399 4.7337 4.568 -4.6212 -4.4487 -3.8019 -2.9767 -2.2229 -1.8854 3.4401 5.8061 5.9718 6.9543 7.1775 4.16 3.5676 -0.4293 4.3736 4.2079 -3.0575 -4.4875 -0.5582 1.4723 -1.3407 -0.7484 2.6737 -5.7602 -5.0699 0.5899 0.4242 -4.4875 0.443 -3.3675 -2.7852 -2.0949 -4.5575 -6.9875 2.8105 0.7253 -2.0699 -2.7602 -5.3675 -7.7975 4.2893 5.3106 3.0022 3.2254 -6.9875 3.8945 1.8093 -1.2852 -0.5949 3.3939 -3.9875 1.4425 0.5125 1.4425 0.5125 3 3 3 3 3 3 3 8 8 8 8 3 8 8 8 8 8 8 8 8 27 29 38 39 48 51 52 58 58 59 59 60 63 64 65 66 69 70 72 73 34 37 16 47 53 55 56 63 64 65 66 62 69 70 72 73 71 71 75 75 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000162C58000306000000000000000014000001E00100800000C28E19806310883C00200A80221D23C000200012000000888818800880A703680913194600026B6009888079899808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[1-[2-[[2-[[2-[[1-[1-(2-amino-5-guanidino-pentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[[1-[2-[[2-[[2-[[[1-[[1-[2-amino-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[1-[2-[[2-[2-[[1-[1-[2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[1-[2-[[2-[[2-[[1-[1-(2-amino-5-guanidino-pentanoyl)prolyl]prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QXZGBUJJYSLZLT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1059.56139820 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C50H73N15O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1060.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 419 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1059.56139820 76 8 0 8 0 0 0 0 1 -1