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1 1 1 2 3 4 5 6 7 8 8 9 10 11 12 13 14 15 15 16 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 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 46 46 47 47 48 48 48 49 49 51 52 52 52 53 53 53 54 55 55 55 56 58 58 59 59 59 60 60 61 61 61 64 64 65 65 65 66 66 67 67 67 68 68 69 69 69 70 73 73 73 75 75 76 76 76 78 78 79 79 83 83 84 84 85 85 86 86 87 88 88 89 89 90 90 91 91 92 92 92 93 93 94 94 95 95 96 96 97 39 44 50 51 57 62 63 75 173 71 72 77 80 81 82 98 184 37 39 106 34 51 115 44 48 122 43 57 123 50 52 129 54 56 130 47 74 135 55 71 141 62 65 142 58 82 147 67 72 150 63 157 158 81 82 159 69 162 163 74 92 164 77 166 167 80 168 169 74 172 35 39 99 36 100 101 41 42 102 38 44 103 40 104 105 47 107 108 109 110 111 112 113 114 45 50 116 46 117 118 49 56 119 120 53 63 121 54 60 58 59 62 124 64 125 126 66 57 61 127 128 131 132 77 133 134 68 136 80 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20.2029 10.9461 10.5889 10.3248 19.3174 2.3107 2.6678 2 10.0141 9.6569 19.9853 18.3389 7.1102 9.0356 8.6784 19.6746 18.0282 8.3678 18.6961 9.5786 11.1843 11.7776 11.667 7.6784 8.7286 8.5642 8.3463 6.9669 7.1313 12.5808 13.0596 12.325 11.268 10.3925 10.3451 9.2679 17.2062 15.6005 15.0072 8.3714 8.2071 5.4388 6.4173 17.0748 16.9671 4.9561 5.5493 19.3278 16.514 15.6357 15.503 9.6848 9.8492 17.5521 18.1453 6.55 13.4981 19.9128 20.506 14.0462 13.4981 17.9964 14.714 12.028 12.0951 18.7676 12.0951 11.5063 11.3239 11.9171 12.7851 15.0964 14.932 20.175 20.0106 3.4818 4.0604 4.4749 5.4957 11.8634 1.8966 2.4752 17.7891 17.5677 6.1928 1.3933 19.0133 19.2347 21.374 21.5955 10.4282 9.8496 8.6384 14.0742 20.5919 17.9248 7.6995 7.3028 6.5208 8.843 8.2644 20.0887 17.4216 7.7611 18.7995 8.0234 6.4542 -3.5536 4.8399 -4.2979 -0.3702 8.4809 0.9122 -7.4813 -1.9394 -0.164 -4.0917 0.0873 1.7822 -13.1844 6.8666 5.378 8.149 -5.4546 -3.0155 -7.4765 11.0006 -6.9432 -1.5269 2.9389 -0.2445 9.6376 1.2441 -8.8443 12.6954 -0.702 -4.6298 12.1573 6.3285 6.5348 7.4853 7.6109 8.5614 7.0728 9.3058 7.6915 8.2296 -4.7103 7.4047 -4.9166 -5.8671 10.2563 7.9428 -6.1718 -3.7598 4.6337 -2.065 6.9923 -7.1718 -5.9927 -6.6718 -5.2484 3.6832 -1.8588 -5.6718 -5.7865 -1.3207 8.6871 6.786 -0.7826 -7.6718 -0.4507 -6.1718 -8.6381 -7.1718 -7.6875 -0.9888 -1.4013 11.9511 0.1679 -9.3824 -0.9083 7.5304 5.8355 -4.836 0.2936 1.9884 -1.6075 -10.3329 7.3241 5.6293 6.3736 -2.558 -0.8632 -11.0772 -10.5391 13.6459 -2.7642 -1.0694 -12.0277 -11.4896 -2.0199 -12.2339 6.2007 5.9151 6.4474 8.0746 7.0216 8.2694 9.0494 6.2773 9.5978 8.8178 7.0848 7.8194 8.2982 8.6436 8.691 7.8155 5.2502 -4.5825 -4.2969 -4.8292 9.9642 10.7442 8.5321 8.7383 -6.044 -2.5265 6.3726 6.9049 -6.4542 -6.6718 -3.1434 -8.0659 3.9752 3.1953 -2.4784 -1.9461 10.8727 -5.0518 -6.4062 -5.8738 -1.3719 -8.2918 -7.0711 -2.1162 -0.9122 -5.8618 -9.2274 -7.4818 3.0668 -2.0209 -1.4886 0.3448 -0.1241 0.6558 -9.6744 -8.8945 8.1197 5.3741 10.0991 9.7655 1.3719 7.7856 5.04 -9.4336 -8.3828 12.5675 6.2458 -0.1127 -1.1635 -4.0404 -5.0912 -3.0195 -0.2739 12.7466 1.5015 -10.9493 -10.0776 13.4533 14.2352 13.8385 -3.3536 -0.6079 -12.4892 -11.6175 -2.1478 -13.6459 8 8 6 6 5 8 8 5 8 8 6 8 6 8 8 8 6 8 5 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 21 21 34 37 43 46 46 48 49 49 52 54 55 60 64 64 65 66 67 68 69 78 79 83 83 84 84 85 86 88 89 90 91 93 94 95 96 54 56 17 16 19 49 56 18 54 60 20 66 23 68 78 79 24 70 26 70 29 85 86 88 89 90 91 87 87 93 94 95 96 97 97 98 98 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2720 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 20 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063FC6F2C99200A80335777400828020B1222009D9A1BE6C988A76FEC2D9B39470086EF733D8D8079DC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-[(N-methylcarbamimidoyl)amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoylamino]-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[imino(methylamino)methyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-oxomethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-4-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(<I>N</I>-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2<I>R</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-[(N-methylcarbamimidoyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-4-[(N-methylamidino)amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]carbamoylamino]-1-benzyl-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C65H86N18O15/c1-35(2)25-46(58(92)76-44(19-12-24-72-64(70)71-3)57(91)77-45(55(69)89)27-36-13-6-4-7-14-36)75-54(88)33-74-65(98)83-62(96)47(28-37-15-8-5-9-16-37)79-63(97)51(34-84)82-61(95)50(31-53(68)87)81-59(93)48(29-39-32-73-43-18-11-10-17-41(39)43)80-60(94)49(30-52(67)86)78-56(90)42(66)26-38-20-22-40(85)23-21-38/h4-11,13-18,20-23,32,35,42,44-51,73,84-85H,12,19,24-31,33-34,66H2,1-3H3,(H2,67,86)(H2,68,87)(H2,69,89)(H,75,88)(H,76,92)(H,77,91)(H,78,90)(H,79,97)(H,80,94)(H,81,93)(H,82,95)(H3,70,71,72)(H2,74,83,96,98)/t42-,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJAGOJTTYKOPEX-OPOFVLAOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1358.65200411 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C65H86N18O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1359.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CCCNC(=N)NC)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 550 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1358.65200411 98 9 9 0 0 0 0 0 1 -1