71458849 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 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 22 22 22 23 23 23 24 24 24 27 27 27 28 28 28 29 29 29 30 30 31 31 33 33 33 34 34 34 36 36 36 37 37 38 38 39 40 41 41 41 42 43 45 45 45 47 47 47 48 48 48 49 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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 14.0846 10.4812 8.7884 8.1205 7.142 15.9951 11.7704 10.4347 13.7274 9.4097 6.7848 6.7566 8.8349 4.8278 14.3487 2.6067 12.4383 12.1276 10.1241 12.7954 9.1456 7.7634 14.7059 10.0775 13.4168 10.7919 8.074 15.3738 16.3523 7.4062 8.8349 9.7669 12.4848 13.7739 8.4312 11.056 6.4174 7.8887 6.0139 7.6154 5.4957 9.4185 7.8887 6.4742 5.185 15.0166 16.6629 17.0201 11.3667 4.2065 5.8269 5.0197 7.0226 6.6573 3.8958 7.0226 4.8327 4.4291 10.6989 12.3452 6.1566 6.1566 2.9173 11.0095 12.6559 11.988 11.8316 11.5807 11.745 10.7307 12.988 9.125 8.5317 7.5707 11.963 14.5133 9.4709 8.6209 8.4566 14.8474 15.605 11.0414 16.959 13.3134 11.8954 12.2922 13.0741 13.9018 14.3806 13.6461 11.0766 11.6699 9.6023 6.3708 8.1826 4.889 10.0385 5.2056 5.7988 17.2523 16.8555 16.0736 16.5587 17.4342 17.4816 9.0275 4.1859 3.5927 6.0771 4.7695 7.0226 7.2742 6.5957 6.0403 3.9164 4.5097 7.0226 4.4666 3.8128 4.2212 5.0204 10.0922 12.7593 5.6197 5.6197 14.5414 13.7421 2.8968 2.3035 10.5955 13.2625 12.1806 2 3.0207 -3.9017 -3.776 -0.5926 0.1517 -0.0545 -0.8439 -2.6193 -1.1307 -2.2069 1.3084 1.6403 5.0139 -4.8474 1.2279 -0.3058 -2.7804 -3.3636 -4.3141 -2.0812 -5.0584 -2.2874 1.8465 -2.0006 0.5641 -3.1574 -2.8255 2.797 -2.7449 -2.5387 3.5413 -3.238 -0.3864 -6.0089 -4.8522 1.1022 0.7703 3.4383 -3.5427 4.3532 4.5131 0.4835 -4.0427 -4.5427 0.6898 -0.467 -1.0501 -1.5882 -3.283 1.7209 -0.6732 2.6313 4.4612 -3.0427 6.0089 -1.6237 -5.0427 2.7393 3.6542 2.4652 1.9271 -3.5427 -4.5427 -1.8299 3.4157 2.8776 3.6219 -3.4915 -4.0221 -4.802 -1.9534 -4.4691 -1.6678 -2.2001 1.2572 -2.03 -2.59 0.4363 2.505 3.2849 -3.0726 -3.3202 -1.0028 -2.4109 -1.7454 -5.8163 -6.5983 -6.2016 -5.4589 -4.7244 -4.2455 0.1507 0.683 1.8977 2.1018 4.7634 0.3557 -4.0427 -1.0866 -0.5543 -1.7808 -0.9989 -1.3956 -3.6971 -3.7445 -2.869 -5.4368 -0.0535 -0.5858 2.064 5.0285 -2.4227 6.0706 6.6259 5.9474 -2.2434 -1.7111 -5.6627 2.2389 3.7212 1.1 1.8172 2.3373 1.4656 -3.2327 -4.8527 0.2835 -0.4337 -1.2103 -1.7426 3.8772 3.0054 4.2112 -2.9083 -3.2419 8 8 8 8 6 5 6 6 5 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 17 19 22 23 24 30 30 31 31 37 37 38 38 39 41 43 49 49 51 52 53 56 57 59 60 61 64 65 39 40 42 43 7 8 11 9 10 37 40 38 42 39 51 43 53 52 14 56 59 60 57 58 61 62 58 64 65 62 66 66 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1590 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 00000371F07FF800000000000000000000000000000162C000003060C000000000005801FE00001E00100000000D28C19E043EC0F3CD9000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2,6-diamino-N-[(1R)-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]-1-[(1-methylindol-3-yl)methyl]-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]-3-(1-methyl-3-indolyl)-1-oxopropan-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]-3-(1-methylindol-3-yl)-1-oxopropan-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]-3-(1-methylindol-3-yl)-1-oxopropan-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]-3-(1-methylindol-3-yl)-1-oxidanylidene-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)-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-1-[(1-methylindol-3-yl)methyl]ethyl]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C50H68N10O6/c1-30(2)23-39(45(53)61)55-47(63)40(24-31(3)4)57-49(65)42(26-33-28-54-38-20-11-9-17-35(33)38)59-48(64)41(25-32-15-7-6-8-16-32)58-50(66)43(56-46(62)37(52)19-13-14-22-51)27-34-29-60(5)44-21-12-10-18-36(34)44/h6-12,15-18,20-21,28-31,37,39-43,54H,13-14,19,22-27,51-52H2,1-5H3,(H2,53,61)(H,55,63)(H,56,62)(H,57,65)(H,58,66)(H,59,64)/t37-,39-,40-,41-,42+,43+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AHWBBFQVXUUXQV-KBWIMFBDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 904.53232993 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C50H68N10O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 905.1 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=CN(C5=CC=CC=C54)C)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=CN(C5=CC=CC=C54)C)NC(=O)[C@H](CCCCN)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 261 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 904.53232993 66 6 6 0 0 0 0 0 1 -1