49863548 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 16 16 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 30 31 31 32 32 32 33 33 33 34 34 36 36 37 37 37 38 38 39 40 40 41 43 43 44 44 45 45 45 46 46 46 47 47 48 48 48 49 49 49 50 50 50 51 53 53 53 54 54 54 56 56 58 58 58 59 59 59 60 60 62 62 62 2 34 40 29 30 35 42 52 56 116 55 57 61 117 61 25 28 30 29 32 72 31 78 79 35 37 80 39 41 85 42 46 89 49 52 100 45 57 101 54 55 104 60 63 63 118 119 63 120 121 26 29 64 27 65 66 28 67 68 69 70 31 34 71 33 35 73 36 74 75 76 77 38 39 40 42 81 41 43 82 83 84 44 47 86 51 87 48 52 88 55 56 90 51 91 53 92 93 50 61 94 58 59 95 96 60 97 98 57 62 99 102 103 105 106 107 108 109 110 111 112 113 114 115 1 1 1 2 2 2 2 2 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 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 2 1 1 1 1 2 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 25 13 26 29 64 1 1 31 15 34 30 71 2 1 32 14 33 35 73 1 1 37 16 40 42 81 1 1 45 20 48 52 88 1 1 46 18 56 55 90 2 1 49 19 50 61 94 1 1 54 21 62 57 99 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 10.927 10.061 8.4629 9.1949 7.4629 8.3289 14.3911 9.1949 11.793 10.927 15.2571 13.5251 8.3289 6.5968 10.061 8.3289 3.7899 10.061 13.5251 12.659 10.927 10.927 10.061 9.1949 7.4629 6.7259 7.131 8.1197 7.4629 9.1949 10.061 6.5968 5.7308 10.927 7.4629 4.8648 9.1949 3.957 4.7617 10.061 3.2892 9.1949 3.6464 2.3107 12.659 10.061 2.6678 11.793 14.3911 15.2571 2 13.5251 11.793 11.793 10.927 9.1949 11.793 16.1231 15.2571 10.927 14.3911 12.659 10.061 6.6859 6.3604 6.1894 6.5414 7.2597 8.1188 8.7362 9.524 6.0599 6.0599 6.1293 5.3323 11.139 11.5376 10.5979 9.524 8.639 8.658 5.2232 10.6715 10.273 3.5397 4.0604 1.8966 13.196 10.5979 9.524 2.4752 11.1824 11.5809 13.8541 14.7202 1.3933 12.4036 12.0051 11.2561 12.9881 13.196 8.5843 8.9829 10.39 16.4331 16.6601 15.8131 14.6371 15.2571 15.8771 10.3164 10.7149 12.349 13.196 12.969 8.658 15.2571 9.524 10.5979 8.658 9.1949 -5.5 -5 -5.5 -5.5 -2.5 -2 3.5 0.5 -1 2.5 7 7 -7 -5 -8 -4 -5.1979 -2 5 2.5 0.5 6.5 8 6.5 -6.5 -7.1671 -8.0749 -7.9718 -5.5 -6.5 -7 -4 -3.5 -6.5 -3.5 -4 -3.5 -3.5949 -4.9887 -4 -4.3392 -2.5 -2.6444 -4.133 3.5 -1 -2.4381 4 5.5 5 -3.1824 4 5 1 -0.5 -0.5 2 5.5 4 5.5 6.5 0.5 7 -6.1553 -6.6662 -7.4779 -8.2666 -8.6814 -8.5918 -8.0379 -7.31 -5.31 -4.31 -3.025 -3.025 -7.0826 -6.3923 -8.31 -8.31 -4.5369 -3.19 -5.4028 -4.1077 -3.4174 -5.7652 -2.1829 -4.5944 3.19 -2.31 -1.31 -1.8488 4.1077 3.4174 5.81 4.69 -3.0546 4.8923 5.5826 1.31 5.31 2.19 -0.3923 -1.0826 0.81 4.9631 5.81 6.0369 4 3.38 4 5.6077 4.9174 -0.0369 0.19 1.0369 0.81 7.62 8.31 8.31 6.81 5.88 8 8 6 6 5 8 8 6 8 8 8 8 8 5 5 8 6 6 17 17 25 31 32 36 36 37 38 38 41 43 44 45 46 47 49 54 39 41 64 15 33 38 39 42 41 43 44 47 51 20 18 51 19 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1690 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00600000000000000000000000000162C0000030000000000000005801F000001E04100800000D28E5DE06BFC8F3C99200A80335F77C0082802131022008D9A1B864980A70F6C091B194600866B600D8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-amino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecane-8-carbonyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoic 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-[[[(3R,8R,11S,14S)-3-amino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-8-yl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methylbutanoic 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-[[(3<I>R</I>,8<I>R</I>,11<I>S</I>,14<I>S</I>)-3-amino-11-(1<I>H</I>-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecane-8-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-amino-11-(1H-indol-3-ylmethyl)-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecane-8-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-azanyl-11-(1H-indol-3-ylmethyl)-2,10,13-tris(oxidanylidene)-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-8-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,14S)-3-amino-11-(1H-indol-3-ylmethyl)-2,10,13-triketo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecane-8-carbonyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H58N12O10S2/c1-19(2)30(38(60)61)50-32(54)25(10-6-12-43-39(41)42)46-31(53)20(3)45-34(56)27(16-52)48-35(57)28-18-63-62-17-23(40)37(59)51-13-7-11-29(51)36(58)47-26(33(55)49-28)14-21-15-44-24-9-5-4-8-22(21)24/h4-5,8-9,15,19-20,23,25-30,44,52H,6-7,10-14,16-18,40H2,1-3H3,(H,45,56)(H,46,53)(H,47,58)(H,48,57)(H,49,55)(H,50,54)(H,60,61)(H4,41,42,43)/t20-,23-,25-,26-,27-,28-,29-,30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SIBTYDRCKQCPHO-MRCLABRJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 918.38402844 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H58N12O10S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 919.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C1CSSCC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 409 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 918.38402844 63 8 8 0 0 0 0 0 1 -1