71543147 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 6 7 8 8 9 10 10 11 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 25 25 25 27 27 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 35 37 37 38 38 38 39 39 41 41 42 42 42 43 43 44 45 45 45 46 47 47 49 49 51 51 51 52 52 53 53 55 55 56 56 26 28 36 39 92 40 46 48 50 103 50 54 104 54 57 105 21 26 65 24 36 72 28 32 73 34 35 77 33 46 84 40 42 86 47 95 96 48 99 100 22 28 58 23 59 60 29 30 61 25 26 62 27 63 64 31 35 66 67 68 69 70 71 34 37 39 40 74 36 38 75 41 76 43 78 48 79 80 81 82 44 83 45 50 85 44 87 88 49 89 90 47 51 91 52 53 54 93 94 55 97 56 98 57 101 57 102 2 2 2 1 1 2 2 2 1 1 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 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 21 13 22 28 58 1 1 24 14 25 26 62 1 1 32 15 39 40 74 1 1 33 17 38 36 75 2 1 42 18 45 50 85 1 1 47 19 51 46 91 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 6.3246 9.5708 4.6318 12.1957 11.2637 6.5422 3.9639 13.5779 11.9315 9.7884 10.1456 16.8706 7.6138 6.2781 9.928 4.6783 6.8994 12.5528 8.8564 3.6067 8.2816 7.971 8.1772 5.9674 4.9889 6.6353 4.6783 9.2601 7.4329 9.1277 3.732 10.9065 5.9209 3.732 5.2619 5.6103 2.866 5.2531 11.2171 11.5743 2.866 13.2207 2 2 14.1992 7.2101 8.1886 4.2746 14.867 12.91 8.4993 15.8455 14.5564 9.4778 16.5134 15.2242 16.2027 8.4742 7.4831 8.5901 7.5879 5.5534 4.9684 4.3751 7.8064 7.0188 6.9714 7.847 8.9351 9.717 9.3203 6.8848 9.7354 10.4924 6.1135 5.8819 4.8709 2.866 5.7794 5.0218 11.1966 10.6033 2.866 7.3135 12.614 12.7454 1.4631 1.4631 14.7255 13.9679 7.996 12.3883 8.4787 7.8854 9.4631 8.6638 16.0381 13.9497 3 3.7993 17.1201 15.0316 13.3853 10.3951 17.4772 -1.9827 -0.4135 1.2007 -0.7454 -3.597 4.2585 1.945 -4.8793 -4.3413 5.8277 4.1328 -5.9555 -0.826 0.6626 -2.1084 -3.0541 2.5637 -2.4402 2.9761 3.6398 -1.5703 -2.5208 -3.4993 -0.2879 -0.4941 -1.0322 -1.4446 -1.3641 -4.1672 -3.81 -1.7494 -1.9022 2.3574 -2.7494 -2.2494 1.4069 -1.2494 3.1018 -0.9516 -2.6465 -3.2494 -3.1845 -1.7494 -2.7494 -2.9783 3.5142 3.7204 2.8955 -3.7226 -4.135 4.6709 -3.5164 -4.6731 4.8771 -4.2607 -5.4174 -5.2112 -0.981 -2.1383 -2.5543 -3.3067 0.1736 0.1255 -0.4068 -0.2367 -3.7057 -4.5812 -4.6286 -4.3993 -4.0026 -3.2206 0.7905 -2.6977 -1.4407 2.9468 -2.2494 -3.6434 -0.6294 3.4294 3.677 -0.332 -0.8643 -3.8694 2.1022 -3.3124 -1.8509 -1.4394 -3.0594 -2.6507 -2.4031 3.1311 -0.1561 5.2906 4.7583 3.104 2.3868 -2.9271 -4.801 3.512 4.2292 -4.1328 -6.0068 -5.4687 5.9555 -5.8277 8 8 6 6 8 8 8 8 5 6 8 8 8 5 8 6 8 8 8 8 8 8 16 16 21 24 27 27 31 31 32 33 34 37 41 42 43 47 49 49 52 53 55 56 34 35 13 14 31 35 34 37 15 17 41 43 44 18 44 19 52 53 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 1440 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 00000371F07FFC0000000000000000000000000000016000000030600000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 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)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]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)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-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>)-1-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-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)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-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)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-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)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-1-methylol-ethyl]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/C37H48N8O12/c1-18(2)11-25(33(52)45-29(17-46)36(55)44-28(37(56)57)12-19-7-9-21(47)10-8-19)42-34(53)26(13-20-16-40-24-6-4-3-5-22(20)24)43-35(54)27(15-30(39)48)41-32(51)23(38)14-31(49)50/h3-10,16,18,23,25-29,40,46-47H,11-15,17,38H2,1-2H3,(H2,39,48)(H,41,51)(H,42,53)(H,43,54)(H,44,55)(H,45,52)(H,49,50)(H,56,57)/t23-,25-,26-,27-,28-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DGXXTTDMGBBLTB-DHPWCFLCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 796.33916900 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H48N8O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 796.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CO)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 CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)N 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 2021.05.07 796.33916900 57 6 6 0 0 0 0 0 1 -1