71543148 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 8 8 8 8 8 8 8 8 8 8 8 8 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 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 3 4 5 6 6 7 8 9 10 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 22 23 23 23 24 24 24 25 25 25 28 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 34 34 35 36 39 39 39 40 40 40 41 41 42 42 42 43 43 44 44 44 45 45 46 47 48 48 49 49 52 52 52 53 53 54 54 55 55 56 56 26 27 32 93 37 38 50 106 47 50 51 57 107 58 108 58 21 27 64 26 28 74 24 37 75 35 36 79 38 40 84 34 47 89 49 100 101 51 102 103 22 26 59 23 60 61 30 31 62 25 27 63 29 65 66 32 38 67 33 35 68 69 70 71 72 73 39 76 36 41 37 42 77 78 43 80 81 82 44 50 83 45 85 51 86 87 46 88 48 90 91 46 92 94 49 53 54 52 95 58 96 97 55 98 56 99 57 104 57 105 2 2 1 1 2 2 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 2 1 2 1 1 1 21 13 22 26 59 1 1 24 15 25 27 63 1 1 28 14 32 38 67 1 1 32 3 28 39 76 1 1 34 18 42 37 77 2 1 40 17 44 50 83 1 1 49 19 52 47 95 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 9.5708 6.3246 12.1957 4.6318 11.2637 13.5779 6.5422 11.9315 3.9639 16.8706 9.7884 10.1456 7.6138 9.928 6.2781 4.6783 12.5528 6.8994 8.8564 3.6067 8.2816 7.971 8.1772 5.9674 4.9889 9.2601 6.6353 10.9065 4.6783 7.4329 9.1277 11.2171 3.732 5.9209 5.2619 3.732 5.6103 11.5743 10.5493 13.2207 2.866 5.2531 2.866 14.1992 2 2 7.2101 14.867 8.1886 12.91 4.2746 8.4993 15.8455 14.5564 16.5134 15.2242 16.2027 9.4778 8.4742 7.4831 8.5901 7.5879 5.5534 7.8064 4.9684 4.3751 10.4924 7.0188 6.9714 7.847 8.9351 9.717 9.3203 9.7354 6.8848 11.4098 6.1135 5.8819 4.8709 11.0108 10.1352 10.0878 12.614 12.7454 2.866 5.7794 5.0218 2.866 7.3135 14.7255 13.9679 1.4631 12.3883 1.4631 7.996 8.4787 7.8854 16.0381 13.9497 9.4631 8.6638 3 3.7993 17.1201 15.0316 13.3853 17.4772 10.3951 -0.4135 -1.9827 -0.7454 1.2007 -3.597 -4.8793 4.2585 -4.3413 1.945 -5.9555 5.8277 4.1328 -0.826 -2.1084 0.6626 -3.0541 -2.4402 2.5637 2.9761 3.6398 -1.5703 -2.5208 -3.4993 -0.2879 -0.4941 -1.3641 -1.0322 -1.9022 -1.4446 -4.1672 -3.81 -0.9516 -1.7494 2.3574 -2.2494 -2.7494 1.4069 -2.6465 -0.2073 -3.1845 -1.2494 3.1018 -3.2494 -2.9783 -1.7494 -2.7494 3.5142 -3.7226 3.7204 -4.135 2.8955 4.6709 -3.5164 -4.6731 -4.2607 -5.4174 -5.2112 4.8771 -0.981 -2.1383 -2.5543 -3.3067 0.1736 -0.2367 0.1255 -0.4068 -1.4407 -3.7057 -4.5812 -4.6286 -4.3993 -4.0026 -3.2206 -2.6977 0.7905 -0.3623 2.9468 -2.2494 -3.6434 0.2067 0.2541 -0.6214 -3.3124 -1.8509 -0.6294 3.4294 3.677 -3.8694 2.1022 -2.6507 -2.4031 -1.4394 -0.1561 -3.0594 3.1311 5.2906 4.7583 -2.9271 -4.801 3.104 2.3868 3.512 4.2292 -4.1328 -6.0068 -5.4687 -5.8277 5.9555 8 8 6 6 5 8 8 5 8 8 6 8 5 8 8 8 8 8 6 8 8 8 8 16 16 21 24 28 29 29 32 33 33 34 36 40 41 43 45 48 48 49 53 54 55 56 35 36 13 15 14 33 35 3 36 41 18 43 17 45 46 46 53 54 19 55 56 57 57 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC0000000000000000000000000000016000000030600000000000005801F400001E00100800000D3CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-amino-4-[[(2<I>S</I>)-4-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>R</I>)-1-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-azanyl-4-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-3-keto-propyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H50N8O12/c1-18(2)12-26(36(55)46-32(19(3)47)37(56)45-29(38(57)58)13-20-8-10-22(48)11-9-20)43-34(53)27(14-21-17-41-25-7-5-4-6-23(21)25)44-35(54)28(16-30(40)49)42-33(52)24(39)15-31(50)51/h4-11,17-19,24,26-29,32,41,47-48H,12-16,39H2,1-3H3,(H2,40,49)(H,42,52)(H,43,53)(H,44,54)(H,45,56)(H,46,55)(H,50,51)(H,57,58)/t19-,24+,26+,27+,28+,29+,32+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZYNBWVMAYDVNU-DYAYBLBZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 810.35481906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H50N8O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 810.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 346 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 810.35481906 58 7 7 0 0 0 0 0 1 -1