71458848 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 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 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 23 23 23 25 25 25 26 26 27 27 27 28 28 28 29 29 29 31 31 32 32 32 33 33 33 34 35 36 36 36 37 37 37 40 40 40 41 41 41 42 42 43 43 44 44 44 46 46 46 47 47 48 48 49 49 50 50 50 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 60 60 61 61 62 22 24 30 38 39 45 16 24 70 21 22 75 19 30 77 27 39 87 34 35 95 33 45 99 38 110 111 41 114 115 54 126 127 17 22 63 18 64 65 28 29 66 20 24 67 26 68 69 23 38 71 25 72 73 36 37 74 31 34 30 32 76 78 79 80 81 82 83 35 43 42 84 85 39 40 86 88 47 89 90 91 92 93 94 48 96 97 44 45 98 52 53 49 102 46 100 101 50 103 104 51 105 55 56 51 108 54 106 107 109 57 112 58 113 116 117 60 118 61 119 59 120 59 121 122 62 123 62 124 125 2 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 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 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 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 16 7 17 22 63 1 1 19 9 24 20 67 2 1 21 8 23 38 71 1 1 27 10 32 30 76 2 1 33 12 39 40 86 1 1 41 14 44 45 98 1 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 10.8996 7.2962 5.6034 12.8101 4.9355 3.2426 8.5854 10.5424 7.2497 6.2247 5.6499 4.889 11.1637 3.864 8.0887 9.2532 8.9426 9.6104 6.939 5.9605 11.5209 10.2317 12.1888 7.6069 13.1673 5.6499 6.8925 9.2998 10.5889 6.5819 4.7037 7.871 4.5783 6.2335 4.7037 13.4779 13.8351 11.8316 5.2462 3.5998 4.5318 8.1817 3.8376 5.5103 4.2212 5.821 3.8376 3.2892 2.9716 6.7995 2.9716 7.5138 9.1602 7.1102 3.957 2.3107 7.8245 9.4709 8.803 3.6464 2 2.6678 9.4458 8.3957 8.56 9.803 7.5457 5.94 5.3467 8.778 11.3283 11.6624 12.42 13.7739 10.1283 6.2859 7.8564 8.7104 9.1072 9.8891 10.7168 11.1956 10.4611 7.8916 8.4848 4.1643 6.4173 6.8535 14.0673 13.6705 12.8886 13.3736 14.2492 14.2966 5.8425 3.5793 2.986 4.7244 5.4957 5.5309 6.1241 3.8376 5.8004 5.2072 3.8376 6.8201 7.4133 2.4347 2.4347 11.3563 10.5571 6.9072 9.5743 4.0566 3.2573 7.0896 6.4963 4.5637 1.8966 7.4104 10.0775 8.9956 4.0604 1.3933 2.4752 8.2813 8.5027 -4.6976 -4.572 -1.3886 -1.6399 -0.6443 2.5391 -3.4153 -3.0028 -1.9267 0.5125 -5.6434 2.0011 -1.1018 4.4402 6.2156 -4.1596 -5.1101 -5.8544 -2.8772 -3.0834 -2.7966 -3.9534 -3.5409 -3.6215 -3.3347 -4.0339 -0.2318 -6.8049 -5.6482 -1.1824 -4.3386 -0.0256 1.0506 -4.8386 -5.3386 -2.3842 -4.079 -1.8461 0.3062 0.8443 3.6959 0.9249 -3.8386 3.9021 2.7454 4.8526 -5.8386 -0.1062 -4.3386 5.0588 -5.3386 1.6692 1.1311 6.0094 -0.8505 -0.3124 2.6197 2.0816 2.8259 -1.801 -1.2629 -2.0072 -3.5702 -4.8181 -5.598 -5.2651 -2.7493 -2.4637 -2.996 -2.8259 -3.3859 -3.8686 -4.1162 -3.2068 -2.5414 -0.3597 -1.7988 -6.6123 -7.3942 -6.9975 -6.2548 -5.5203 -5.0415 -0.6453 -0.113 1.512 1.1018 -4.8386 -2.5768 -1.7948 -2.1916 -4.493 -4.5405 -3.6649 -6.2327 1.464 0.9317 4.2852 2.1289 3.2824 3.8148 -3.2186 5.4723 4.94 -6.4586 4.4392 4.9715 -4.0286 -5.6486 -0.5125 -1.2296 1.5414 0.6697 5.0295 4.3123 6.629 6.0967 -0.7226 0.1491 3.0812 2.2095 3.4153 -2.2625 -1.3908 -2.5966 6.8049 5.7541 8 8 6 5 6 8 8 5 8 8 5 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 16 19 21 26 26 27 31 31 33 35 41 42 42 43 47 48 48 49 52 53 55 56 57 58 60 61 34 35 7 9 8 31 34 10 35 43 12 47 14 52 53 49 51 55 56 51 57 58 60 61 59 59 62 62 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF8000000000000000000000000000001600000003060C000000000005801F400001E00100000000D28C19E043EC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2,6-diamino-N-[(1R)-1-benzyl-2-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2,6-diamino-<I>N</I>-[(2<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2,6-bis(azanyl)-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2,6-diamino-N-[(1R)-1-benzyl-2-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C47H65N9O6/c1-29(2)23-37(42(50)57)52-44(59)38(24-30(3)4)54-47(62)41(27-33-28-51-36-21-12-11-19-34(33)36)56-46(61)40(26-32-17-9-6-10-18-32)55-45(60)39(25-31-15-7-5-8-16-31)53-43(58)35(49)20-13-14-22-48/h5-12,15-19,21,28-30,35,37-41,51H,13-14,20,22-27,48-49H2,1-4H3,(H2,50,57)(H,52,59)(H,53,58)(H,54,62)(H,55,60)(H,56,61)/t35-,37-,38-,39+,40-,41+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HNTAESRRNIPPKP-CTVKABANSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 851.50578083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H65N9O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 852.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCCCN)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CCCCN)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 256 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 851.50578083 62 6 6 0 0 0 0 0 1 -1