70423111 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 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 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 2 3 4 5 6 6 7 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 26 26 29 29 30 30 31 31 32 32 32 33 34 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 41 41 43 43 44 45 45 46 46 47 49 49 49 50 50 51 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 60 60 61 61 62 27 32 20 25 27 28 42 51 42 48 106 47 19 20 27 16 25 69 21 42 79 33 34 81 28 47 83 29 96 97 17 20 63 18 64 65 22 66 67 24 28 68 23 25 70 29 71 72 26 73 74 31 75 76 30 34 77 78 33 35 39 40 36 37 38 41 80 43 82 84 85 86 87 88 89 90 91 92 45 93 46 94 44 95 44 98 99 48 100 48 101 49 50 102 103 53 54 52 104 105 57 58 55 107 56 108 59 109 59 110 60 111 61 112 113 62 114 62 115 116 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 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 16 11 17 20 63 1 1 19 10 24 28 68 1 1 21 12 23 25 70 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 9.1991 6.6207 9.6028 9.5562 8.5312 10.6278 10.2706 2.4615 8.174 7.9099 7.9564 8.9814 7.0244 6.8849 12.1811 8.2671 9.2456 9.9134 7.242 7.5992 8.3136 10.8919 7.3351 6.2636 8.6243 7.0244 8.8884 7.5527 11.2026 6.0782 5.313 10.1776 6.0782 7.608 5.2122 11.1561 9.9713 10.3838 5.1068 4.5687 5.2122 9.9599 4.3462 4.3462 4.1563 3.6182 7.1955 3.412 6.5277 6.8384 11.6063 12.2741 7.8169 6.1705 8.1275 6.4812 13.2526 11.9635 7.4597 13.9205 12.6313 13.6098 7.6604 9.7719 9.0143 9.3871 10.1447 7.8487 7.3497 8.9203 10.9125 11.5058 7.3145 6.7213 5.881 6.2971 11.182 10.5888 8.7888 8.228 7.217 5.2122 6.2956 11.2839 11.7628 11.0282 10.578 9.8435 9.3647 9.7771 10.5116 10.9905 5.5683 4.6966 5.2122 12.3737 12.5952 3.8092 3.8092 4.0284 3.1567 5.9808 6.1451 12.1327 11.375 2 8.2309 5.5638 8.7342 6.0671 13.4453 11.3568 7.6523 14.5272 12.4387 14.0239 1.5917 -0.7218 -2.7484 -0.1031 2.336 -5.1876 -3.4928 2.2157 4.0308 0.435 -2.2104 -4.6495 -6.6714 2.8741 -0.435 -1.2598 -1.0536 -1.7979 1.1793 -0.5155 -3.9052 -1.5917 -4.1114 0.9731 -2.9547 -5.0619 0.6412 2.1298 -0.6412 -5.3667 1.2837 1.7979 -6.3667 -5.8667 -4.8667 2.0042 2.7764 0.8194 2.2622 0.6159 -6.8667 -4.4433 -5.3667 -6.3667 2.5729 0.9265 3.8246 1.905 4.5689 5.5194 -4.9814 -5.7257 5.7257 6.2637 6.6762 7.2143 -5.5194 -6.6762 7.4205 -6.2637 -7.4205 -7.2143 -1.3877 -0.726 -0.4784 -2.1256 -2.3732 1.3071 -2.3382 -3.7773 -2.2114 -1.6791 -3.4918 -4.0241 0.4852 1.5922 -0.0215 -0.5538 -5.2388 -5.8667 -7.2607 -4.2467 3.0668 1.3975 2.132 2.6108 2.9043 3.3831 2.6486 0.6916 0.2128 0.9473 2.6763 0.0092 -7.4867 0.1543 -0.8964 -5.0567 -6.6767 3.1796 0.5125 4.8609 4.081 -4.6537 -4.4061 1.8016 5.2642 6.1359 6.804 7.6757 -4.9301 -6.804 8.0098 -6.1359 -8.0098 -7.6757 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 16 19 21 26 26 30 30 31 31 33 35 39 40 41 43 45 46 50 50 52 52 53 54 55 56 57 58 60 61 33 34 11 10 12 30 34 33 35 39 40 41 43 45 46 44 44 48 48 53 54 57 58 55 56 59 59 60 61 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 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000001600000003060C180000000005801F400001E00100800000C6CE19E063ECEF3C99600A80335775C0082802031222008D9A1BE6C990866F2C2B5BB9C700864D631C8F80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]-N-[(1S)-1-[(4-hydroxyphenyl)methyl]-2-oxo-2-[(2-phenylacetyl)amino]ethyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-1-oxohexyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(1-oxo-2-phenylethyl)amino]propan-2-yl]carbamic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl <I>N</I>-[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-3-(1<I>H</I>-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-<I>N</I>-[(2<I>S</I>)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[(2-phenylacetyl)amino]propan-2-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[(2S)-6-azanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-(2-phenylethanoylamino)propan-2-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]-N-[(1S)-1-(4-hydroxybenzyl)-2-keto-2-[(2-phenylacetyl)amino]ethyl]carbamic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C47H54N6O9/c1-47(2,3)62-46(60)53(40(26-32-21-23-35(54)24-22-32)43(57)52-41(55)27-31-14-6-4-7-15-31)44(58)38(20-12-13-25-48)50-42(56)39(28-34-29-49-37-19-11-10-18-36(34)37)51-45(59)61-30-33-16-8-5-9-17-33/h4-11,14-19,21-24,29,38-40,49,54H,12-13,20,25-28,30,48H2,1-3H3,(H,50,56)(H,51,59)(H,52,55,57)/t38-,39-,40-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OSSYRYOEIJFKMO-MXVPUGLGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.39522732 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H54N6O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 847.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N(C(CC1=CC=C(C=C1)O)C(=O)NC(=O)CC2=CC=CC=C2)C(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N([C@@H](CC1=CC=C(C=C1)O)C(=O)NC(=O)CC2=CC=CC=C2)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 222 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.39522732 62 3 3 0 0 0 0 0 1 -1