71571545 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 8 8 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 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 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 1 1 1 1 1 2 3 4 5 6 7 7 8 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 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1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 2 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 2 1 1 1 2 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 30 14 36 31 86 2 1 35 16 37 34 93 2 1 38 17 40 41 98 1 1 39 15 43 45 99 1 1 40 38 44 46 100 1 1 47 20 52 48 109 2 1 53 19 60 67 118 1 1 54 22 56 57 119 1 1 64 23 70 68 134 2 1 81 27 83 80 152 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 10.1571 8.9128 10.3651 6.3147 11.9398 12.1478 2.7166 3.5827 12.0283 6.322 15.6247 17.1995 15.5053 10.6924 8.0468 12.0593 10.7809 14.3546 5.3147 10.4536 14.8546 12.5636 13.9305 3.4782 2 17.111 14.3463 18.8052 17.6462 9.7788 9.8834 10.8615 11.3615 10.9003 11.8513 8.9128 12.5945 11.524 7.1808 12.4751 11.3161 13.5455 7.1808 12.683 6.3147 13.2182 10.2456 10.9888 6.3147 13.8546 13.634 9.2946 4.4487 11.6125 15.1636 10.8694 11.4046 5.4487 6.3147 4.4487 8.5514 11.0773 9.9183 13.7225 4.5827 5.4487 3.5827 12.7715 3.5827 14.4657 4.5827 8.7594 7.6004 15.4167 8.0162 6.8572 2.6691 7.0652 16.1599 14.8815 15.0894 2.5 16.0405 16.2484 17.8541 9.8113 9.8186 9.2634 11.4279 10.6699 11.7764 11.8631 12.441 12.8856 12.1059 8.0468 12.6489 10.9344 7.1808 12.3462 7.3928 7.7913 12.0634 12.5967 10.1912 13.6331 13.679 12.8034 10.8353 14.3546 13.4901 13.4425 14.2237 13.8256 5.8517 9.5857 8.806 4.9856 11.7414 9.9928 15.7532 10.4086 5.4487 6.8517 5.0593 4.6608 13.0243 10.4708 11.2062 11.6837 10.1099 9.3287 9.7267 14.3122 4.0457 5.4487 14.7568 13.9771 4.0457 9.349 7.4715 15.1257 15.9053 13.4697 8.1451 6.2676 3.9389 2.5402 16.451 15.6713 2.1797 14.4998 2.2478 16.6601 16.1268 14.4752 13.7566 6.4509 19.2659 18.9341 18.1069 17.0565 17.3284 3.9739 4.5279 2.9957 7.0279 -0.2477 -1.2259 6.0279 4.5279 -4.8294 -2.9754 -5.0874 -8.3308 -8.6909 5.6212 6.0279 3.3558 1.0394 5.2819 5.5279 -1.586 3.743 -3.1822 -5.4475 8.5224 7.8643 -3.7491 -7.4038 -3.389 -2.1018 6.0279 7.0224 7.2303 6.3643 4.643 4.334 5.5279 5.0031 1.7086 5.5279 1.3996 2.6867 4.6941 4.5279 0.4214 6.0279 2.0687 -0.6078 0.0613 4.0279 3.743 0.1124 -0.2988 6.0279 -2.8732 4.6941 -3.5423 -1.895 4.5279 3.0279 7.0279 -0.968 -4.5204 -3.2333 -4.4693 4.0279 2.5279 5.5279 -4.1603 7.5279 -3.8002 3.0279 -1.9461 -0.6589 -4.1092 -2.6152 -1.3281 7.1212 -2.3062 -3.4401 -5.7565 -6.7346 8.7303 -7.0437 -8.0218 -3.08 5.4088 7.639 7.0224 7.4825 7.82 5.9036 6.7287 4.1424 5.5506 5.3848 6.6479 3.1643 1.9002 6.1479 2.006 3.9453 4.6356 0.3998 -0.1926 1.231 1.6079 2.4835 2.5294 -0.7994 5.9019 3.2415 -0.4773 -0.0792 0.702 5.2179 0.2486 0.0829 6.3379 -3.4796 -2.0008 4.8857 -3.9571 5.1479 2.7179 6.9202 7.6105 -2.7673 -4.6493 -5.1269 -4.3915 -2.6436 -3.0417 -3.8229 -4.6609 4.3379 1.9079 -3.2528 -3.4185 2.7179 -2.1377 -0.0525 -4.6566 -4.4909 -5.8623 -3.2217 -1.1365 8.9373 6.5147 -2.8927 -3.0584 5.7179 -6.5431 9.2967 -7.022 -6.4297 -8.0102 -7.2122 -3.5818 -2.9741 -3.9954 -1.687 -1.9102 -8.9373 8 8 8 8 8 8 8 8 5 6 6 5 6 8 5 8 8 6 5 8 8 8 8 6 8 8 8 8 8 8 8 6 18 18 21 21 24 24 25 25 30 35 38 39 40 42 47 49 49 53 54 58 59 61 61 64 65 66 69 72 73 75 76 81 42 55 50 55 69 82 77 82 36 16 17 15 46 50 20 58 59 19 22 65 66 72 73 23 71 71 77 75 76 78 78 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 33 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000162C5800030600000000000000001F400001E00100800000D2CC19E043F9E97C99200A80335F77C0002802DB132A009D981BE78888A6E3AC2D9339470002ED613D8D827BFD9A28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[(2R)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-amino-4-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>S</I>)-1-[(2<I>R</I>)-2-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxy-2-(1<I>H</I>-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1<I>H</I>-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-azanyl-4-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S,3R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[(2R)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-2-[(2R)-2-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-keto-ethyl]carbamoyl]pyrrolidino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/t31-,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LJXGOQOPNPFXFT-HNQSJNRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1182.59342661 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C56H78N16O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1183.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 467 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1182.59342661 85 10 10 0 0 0 0 0 1 -1