52948879 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 16 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 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 2 3 4 5 6 6 7 8 9 9 10 11 12 13 14 15 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 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 34 34 38 38 38 40 40 40 41 41 41 42 42 43 44 45 45 45 45 46 46 46 47 47 48 48 48 49 49 51 51 51 52 52 53 53 54 54 55 56 56 56 57 57 57 59 60 60 60 61 61 61 62 62 65 65 65 66 66 66 68 68 68 69 69 69 72 72 72 73 73 73 74 74 74 75 75 75 77 77 77 62 77 35 36 37 39 53 131 50 58 64 144 63 64 67 70 71 30 35 36 29 37 84 39 40 93 31 98 99 48 50 103 47 63 113 58 61 119 55 72 73 60 70 122 49 76 66 67 129 65 71 130 76 148 149 76 150 151 32 39 78 31 79 80 37 81 38 82 83 34 35 43 36 44 49 85 86 50 53 87 42 43 52 44 54 88 89 46 47 90 91 56 57 92 64 94 51 58 95 96 97 62 100 101 55 102 104 105 59 106 59 107 108 109 110 111 112 114 63 68 115 67 69 116 117 118 70 74 120 71 75 121 123 124 125 126 127 128 132 133 134 135 136 137 138 139 140 141 142 143 145 146 147 1 1 2 2 2 2 1 1 2 2 1 1 2 2 2 2 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 2 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 2 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 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 29 16 32 39 78 1 1 31 18 30 37 81 1 1 40 17 53 50 87 2 1 47 20 45 64 94 1 1 48 19 51 58 95 1 1 60 23 68 63 115 2 1 61 21 69 67 116 2 1 65 26 74 70 120 2 1 66 25 75 71 121 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 18.4142 8.2612 6.506 9.352 12.0841 14.8161 14.8161 17.5482 6.2225 9.8206 7.0886 18.0168 12.5527 15.2847 7.62 10.352 13.0841 7.62 15.8161 8.8206 19.7488 3 11.5527 12.9501 17.0168 14.2847 13.8161 12.0841 11.218 8.486 8.486 11.218 6.5451 6.0451 7.5169 6.7122 9.352 12.0841 12.0841 13.9501 5.0451 4.5451 6.0451 5.0451 7.9546 7.0886 7.9546 16.6821 12.0841 14.8161 16.6821 4.5382 13.9501 3.5036 3.4966 7.0886 6.2225 17.5482 2.9758 10.6866 18.8828 17.5482 9.8206 7.0886 13.4187 16.1507 18.0168 10.6866 18.8828 12.5527 15.2847 2 3.5033 13.4187 16.1507 12.9501 19.2802 10.6811 8.698 9.0966 7.9491 11.006 10.6075 10.889 12.2961 12.6946 13.4132 6.3551 4.7351 8.5652 8.1666 7.0886 13.621 8.4915 16.1452 11.872 11.4735 7.62 8.1569 16.4701 16.0716 4.8544 16.3531 13.3395 13.738 3.1998 7.7086 7.0886 6.4686 5.9125 5.6856 6.5325 9.3576 2.3558 10.6866 19.4197 17.9467 17.1496 20.2857 13.9556 16.1507 12.0896 10.0666 10.6866 11.3066 19.5028 18.8828 18.2628 17.5537 14.8216 14.8161 1.9976 1.38 2.0024 2.9676 3.8154 4.0391 14.0387 13.4187 12.7987 15.5307 16.1507 16.7707 5.6856 19.5902 19.8172 18.9702 14.3531 13.8161 11.5471 12.0841 -0.393 -5.0496 -2.0094 -0.393 -2.893 -3.393 -0.393 -2.893 5.607 6.607 4.107 4.107 4.107 6.607 -3.393 -1.893 -1.393 -1.393 -1.893 5.107 5.107 -7.2429 5.607 1.607 5.607 5.107 3.107 3.107 -1.393 -2.893 -1.893 -0.393 -4.5909 -3.7249 -4.3817 -2.9879 -1.393 0.107 -1.893 -1.893 -5.4569 -4.5909 -5.4569 -3.7249 6.607 7.107 5.607 -1.393 1.107 -1.393 -0.393 -6.3669 -2.893 -4.5749 -6.375 8.107 6.607 -1.893 -5.4729 5.107 5.607 0.107 5.607 5.107 5.607 5.107 5.107 4.107 6.607 5.107 5.607 -7.2468 -8.107 6.607 4.107 2.607 0.107 -1.083 -3.4756 -2.7853 -2.203 0.1896 -0.5007 -2.203 -0.4756 0.2147 -2.203 -5.9939 -3.188 6.4994 7.1896 6.487 -1.083 5.917 -1.083 1.6896 0.9993 -0.773 -1.703 0.1896 -0.5007 -6.9003 -2.203 -2.7853 -3.4756 -4.0344 8.107 8.727 8.107 7.144 6.297 6.0701 4.797 -5.4705 5.727 5.917 0.582 0.582 4.797 5.917 5.727 5.917 4.107 3.487 4.107 6.607 7.227 6.607 5.917 4.797 -4.013 -6.6268 -7.2492 -7.8668 -8.4191 -8.6428 -7.7949 6.607 7.227 6.607 4.107 3.487 4.107 5.297 -0.4299 0.417 0.6439 2.797 3.727 2.797 3.727 5 6 8 8 8 6 8 8 8 8 8 6 5 8 8 8 5 6 6 5 29 31 33 33 34 40 41 41 41 42 42 47 48 52 54 55 60 61 65 66 16 18 34 43 44 17 42 43 52 44 54 20 19 55 59 59 23 21 26 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2160 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 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00400000000000000000000000000160000000306000000000000058C15000001E04100800000D28E5D806B3C8C3C00208A80225D27C008200012502100888818864C80A703EE0D5B194610866B620D8C9879D89C08EC8000240001000009000048000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[6-(dimethylamino)-1,3-dioxo-benzo[f]isoindol-2-yl]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[6-(dimethylamino)-1,3-dioxo-2-benzo[f]isoindolyl]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-[6-(dimethylamino)-1,3-dioxobenzo[f]isoindol-2-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[6-(dimethylamino)-1,3-dioxobenzo[f]isoindol-2-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[f]isoindol-2-yl]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[6-(dimethylamino)-1,3-diketo-benz[f]isoindol-2-yl]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C49H74N14O13S/c1-23(2)17-36(48(75)76)60-41(68)27(6)56-39(66)25(4)54-38(65)24(3)55-40(67)26(5)57-43(70)35(14-16-77-9)59-45(72)37(22-64)61-44(71)34(11-10-15-53-49(51)52)58-42(69)33(50)21-63-46(73)31-19-28-12-13-30(62(7)8)18-29(28)20-32(31)47(63)74/h12-13,18-20,23-27,33-37,64H,10-11,14-17,21-22,50H2,1-9H3,(H,54,65)(H,55,67)(H,56,66)(H,57,70)(H,58,69)(H,59,72)(H,60,68)(H,61,71)(H,75,76)(H4,51,52,53)/t24-,25-,26-,27-,33-,34-,35-,36-,37-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CGJGYKMDCCYHPJ-VRKXYQOASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1098.52804964 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C49H74N14O13S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1099.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CN1C(=O)C2=C(C1=O)C=C3C=C(C=CC3=C2)N(C)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN1C(=O)C2=C(C1=O)C=C3C=C(C=CC3=C2)N(C)C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 447 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1098.52804964 77 9 9 0 0 0 0 0 1 -1