71460100 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 8 8 8 8 8 8 8 8 8 8 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 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 2 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 25 25 25 26 26 26 28 28 29 29 29 30 30 30 32 32 32 33 33 34 34 35 35 35 36 36 37 37 37 39 39 39 40 40 41 41 42 42 44 44 44 45 45 46 46 47 47 49 50 51 51 52 52 53 53 55 55 56 57 57 58 59 59 59 23 24 74 24 27 31 38 43 104 48 54 109 54 23 25 70 27 29 75 31 32 82 37 38 90 49 50 96 48 59 101 18 19 23 60 20 24 61 21 62 63 22 64 65 22 66 67 68 69 26 27 71 28 72 73 33 34 30 31 76 36 77 78 35 38 79 40 80 41 81 44 83 84 46 47 39 48 85 42 86 87 43 88 43 89 45 50 54 91 92 49 51 52 93 53 94 55 95 57 97 56 98 56 99 58 100 102 58 103 105 106 107 108 2 1 1 2 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 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 17 18 23 19 60 2 1 18 17 24 20 61 2 1 25 11 26 27 71 1 1 29 12 30 31 76 1 1 32 13 35 38 79 1 1 37 14 48 39 85 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 8.2282 10.3661 8.6713 7.2497 6.939 5.0286 7.4673 6.7214 8.8961 9.2532 7.871 5.6034 5.6499 6.6749 5.0751 8.0106 9.5174 9.828 10.1852 10.8066 11.1637 11.4744 8.5389 9.6218 6.8925 6.2247 6.5819 6.5354 5.2927 4.3142 5.9605 6.3177 7.5138 5.8675 7.2962 3.6464 6.3642 6.0071 5.3857 7.8245 6.1782 5.0751 7.1567 7.6069 4.1288 3.957 2.6678 7.0321 4.1288 5.6587 3.2628 3.2892 2 8.5854 3.2628 2.3107 2.3968 2.3968 8.6784 9.1033 9.209 9.6589 10.4165 11.3329 10.5753 11.1843 11.7776 12.0213 11.857 8.0637 7.3066 5.6778 5.8421 10.9555 5.1893 4.8786 3.7878 4.5454 5.711 7.9279 5.2608 5.0432 7.3168 7.91 6.9709 5.3652 4.7719 8.4312 5.7641 7.2816 7.5863 6.9931 4.5637 2.4752 6.2787 5.2677 3.2628 3.4818 1.3933 3.2628 8.2032 1.8966 1.8599 7.0533 1.8599 8.217 9.0925 9.1399 9.5027 1.2811 5.0347 4.6775 1.0749 0.1244 -2.9334 7.3161 -6.1168 0.5368 -1.158 2.9759 1.613 -1.0324 -3.4715 -7.1882 -4.9601 2.4378 3.3884 1.6935 3.5946 1.8998 2.8503 2.2316 4.3669 2.7697 3.514 1.8192 4.4645 0.6624 0.4562 -0.0819 -1.7767 4.6707 5.2088 -1.5705 1.2005 -4.422 -2.7272 -4.6282 5.6213 6.1593 -5.5788 6.3656 -0.6199 -5.8835 2.151 0.9943 -5.1663 -6.8835 -6.3835 -5.3835 2.8954 1.7386 -0.4137 -7.3835 2.6891 -5.8835 -6.8835 -5.7044 2.8993 3.4219 1.3659 1.1183 3.9222 4.1698 1.2801 1.8124 2.5582 3.3382 3.5652 2.3082 3.806 3.0261 4.8421 2.0744 1.1239 0.1286 -0.119 -1.9045 4.2093 5.081 -1.1602 -2.1901 -1.6578 -4.2942 -4.0086 -4.5409 5.7491 6.6208 -3.3436 -0.0003 -0.5326 2.2789 0.405 -6.3835 -7.7776 -4.7635 3.4847 1.6107 -8.0035 -4.3708 3.1506 -5.5735 7.7776 -7.1935 -6.1185 -6.1659 -5.2904 0.6647 8 8 6 5 6 8 8 6 5 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 17 18 25 28 28 29 32 33 34 36 36 37 40 41 42 42 45 45 46 47 49 51 52 53 55 57 49 50 23 24 11 33 34 12 13 40 41 46 47 14 43 43 45 50 49 51 52 53 55 57 56 56 58 58 0 Compound Canonicalized 5 2021.05.07 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 10 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CC19E043ECEF2C99200A80335F75C0082802031222008D9A1BE6C980866F2C291B394700864D611C8D807BFDFE28EA0000000000200004000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-3-carboxy-1-[[(1R)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxo-ethyl]carbamoyl]propyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S)-2-[[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-oxomethyl]-1-cyclohexanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,2<I>S</I>)-2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-4-carboxy-1-[[(2<I>R</I>)-3-(1<I>H</I>-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2S)-2-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-3-carboxy-1-[[(1R)-1-(1H-indol-3-ylmethyl)-2-keto-2-(methylamino)ethyl]carbamoyl]propyl]amino]-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]cyclohexanecarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H50N6O10/c1-44-39(54)36(23-27-24-45-32-14-8-7-11-29(27)32)49-40(55)33(19-20-37(51)52)46-41(56)35(21-25-9-3-2-4-10-25)48-42(57)34(22-26-15-17-28(50)18-16-26)47-38(53)30-12-5-6-13-31(30)43(58)59/h2-4,7-11,14-18,24,30-31,33-36,45,50H,5-6,12-13,19-23H2,1H3,(H,44,54)(H,46,56)(H,47,53)(H,48,57)(H,49,55)(H,51,52)(H,58,59)/t30-,31-,33-,34-,35-,36+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GGMYTHQKZOPJLP-JHMFZKJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 810.35884181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H50N6O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 810.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCCCC5C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]5CCCC[C@@H]5C(=O)O 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 2021.05.07 810.35884181 59 6 6 0 0 0 0 0 1 -1