71537612 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 10 10 11 11 12 13 14 14 15 16 16 17 17 17 18 18 18 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 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 43 43 43 45 45 45 46 46 46 48 48 48 49 49 50 50 50 51 51 51 52 52 52 53 53 54 54 54 57 57 59 60 60 62 63 63 63 64 64 65 65 66 66 67 67 68 68 68 69 69 69 71 71 73 73 73 74 74 75 76 76 76 77 77 79 79 80 80 81 81 84 84 85 85 42 44 47 55 56 64 141 58 61 65 146 66 147 70 150 70 72 78 153 78 86 162 37 42 97 36 44 98 38 56 106 47 50 110 43 58 112 52 61 119 55 63 123 59 62 124 54 72 127 57 82 60 83 69 142 143 79 87 82 154 155 82 156 157 83 158 159 83 160 161 87 163 164 87 165 166 41 42 88 39 47 89 40 44 90 46 91 92 48 93 94 51 95 96 45 55 99 49 100 101 57 102 103 60 104 105 53 62 61 64 107 70 108 109 58 65 111 59 67 56 66 113 114 115 71 116 117 118 68 78 120 121 122 125 126 128 129 74 130 77 131 132 72 73 133 75 134 76 135 136 75 137 138 79 139 140 80 81 144 145 84 148 85 149 86 151 86 152 2 2 2 2 2 1 1 2 2 1 1 1 1 1 1 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 1 1 1 1 1 2 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 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 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 2 1 1 1 1 1 2 1 2 1 1 1 36 18 41 42 88 1 1 37 17 39 47 89 1 1 38 19 40 44 90 1 1 43 21 45 55 99 1 1 50 20 64 61 107 2 1 52 22 65 58 111 2 1 54 25 66 56 113 2 1 63 23 68 78 120 1 1 69 28 73 72 133 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 15.0577 12.3256 15.5263 7.3301 9.5936 14.5263 10.0622 12.7942 11.7942 9.5936 16.7897 15.9237 6.8615 3.732 4.5981 2 17.2583 13.3256 10.5936 14.5263 9.0622 11.7942 6.3301 5.7553 7.8615 18.1244 13.1917 5.1295 4.2635 18.9904 17.2583 14.0577 12.3256 3.3974 5.1295 14.1917 16.3923 11.4596 16.3923 11.4596 14.1917 15.0577 8.1962 12.3256 8.1962 17.2583 15.5263 12.3256 7.3301 13.6603 15.0577 10.9282 7.2271 8.7276 7.3301 9.5936 17.2583 10.0622 6.2486 12.3256 12.7942 6.4223 5.4641 13.6603 10.9282 8.7276 7.8949 5.4641 5.9955 15.9237 5.9379 6.8615 5.9955 7.5842 6.6058 5.1295 4.5981 4.5981 5.1295 3.732 4.5981 18.1244 13.1917 2.866 3.732 2.866 4.2635 13.6547 16.3923 10.9227 16.1803 15.7817 10.849 11.2476 13.9796 13.5811 17.7953 13.8626 8.7331 8.4082 8.8067 17.4704 17.8689 12.9362 12.5377 11.1305 14.1972 15.4562 14.6592 15.0632 11.4651 9.5991 8.1906 17.0463 16.6477 11.7151 12.1136 6.2945 12.3312 6.001 13.0497 13.4482 6.8671 5.1389 10.7162 10.3176 8.3985 8.5155 8.117 8.5016 6.0747 5.6762 5.4586 5.3312 6.2076 6.6061 7.9983 6.4131 4.9174 4.5189 14.5263 5.1295 5.6664 5.3415 5.7401 11.7942 9.5936 3.732 5.135 17.3267 2.3291 3.732 3.1951 18.9904 19.5273 17.2583 16.7214 14.0577 14.5946 12.3256 11.7887 2 3.3974 2.8605 5.1295 5.6664 -4.75 -2.25 2.25 4.75 -4.75 1.75 2.25 4.75 5.25 -1.75 -1.75 -3.25 -2.25 3.75 2.25 6.75 3.25 -3.75 -3.25 3.75 3.75 3.25 3.25 1.4181 -3.75 6.75 -6.75 -3.25 -6.75 8.25 8.25 -8.25 -8.25 -8.25 -8.25 -3.25 3.75 -3.75 4.75 -4.75 -2.25 -3.75 3.25 -3.25 2.25 5.25 3.25 -5.25 1.75 3.25 -1.75 3.75 0.7613 -3.25 3.75 -3.75 6.25 3.25 0.5551 -6.25 3.75 2.1551 3.75 2.25 4.75 -2.25 0.017 4.75 -3.75 -2.25 -0.3955 -3.25 -4.75 -0.9335 -1.1398 -5.25 5.25 3.25 -6.25 4.75 6.25 7.75 -7.75 5.25 6.75 6.25 -7.75 -2.94 3.13 -4.06 5.3326 4.6423 -4.6423 -5.3326 -1.6674 -2.3577 2.94 -4.06 2.94 1.6674 2.3577 4.6674 5.3577 -5.3577 -4.6674 -2.94 2.94 -1.275 -1.275 4.06 4.06 4.06 -2.94 6.8326 6.1423 -6.1423 -6.8326 2.7618 2.94 4.06 2.3577 1.6674 2.94 1.485 5.3326 4.6423 -4.06 -1.6674 -2.3577 0.1448 4.6423 5.3326 -4.06 -0.5233 -5.3326 -4.6423 -1.395 -1.7291 -4.6674 -5.3577 1.13 -2.63 -3.56 -6.8326 -6.1423 5.87 -1.13 4.13 6.56 -2.06 4.94 7.37 3.44 8.87 7.94 8.87 7.94 -8.87 -7.94 -8.87 -7.94 7.37 -8.87 -7.94 -8.87 -7.94 8 8 5 6 6 5 8 8 5 6 8 8 5 8 6 8 6 8 8 8 8 8 8 8 8 24 24 36 37 38 43 49 49 50 52 53 53 54 59 63 67 69 71 74 77 77 80 81 84 85 59 62 18 17 19 21 53 62 20 22 59 67 25 71 23 74 28 75 75 80 81 84 85 86 86 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE0000000000000000000000000000016000000030600000000000005801F400001E00100800000C2CE19E063DCEF2C99200A80335F77C0082802131222008D9A1BE6C980A76F6C291B394700866F611D8D807BCDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C52H79N19O16/c53-30(7-3-17-60-50(54)55)41(78)69-37(23-72)46(83)65-32(9-4-18-61-51(56)57)42(79)66-34(15-16-40(76)77)44(81)64-33(10-5-19-62-52(58)59)43(80)70-39(25-74)48(85)71-38(24-73)47(84)67-35(21-27-22-63-31-8-2-1-6-29(27)31)45(82)68-36(49(86)87)20-26-11-13-28(75)14-12-26/h1-2,6,8,11-14,22,30,32-39,63,72-75H,3-5,7,9-10,15-21,23-25,53H2,(H,64,81)(H,65,83)(H,66,79)(H,67,84)(H,68,82)(H,69,78)(H,70,80)(H,71,85)(H,76,77)(H,86,87)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/t30-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VPQOLOXYJFSWPX-IVRGULMJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -10.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1225.59521751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C52H79N19O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1226.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 623 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1225.59521751 87 9 9 0 0 0 0 0 1 -1