70422863 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 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 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 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 28 28 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 50 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 59 59 60 60 61 27 32 19 24 27 29 42 50 42 48 103 47 19 20 27 16 24 68 21 42 78 33 34 80 29 47 82 28 95 96 17 19 62 18 63 64 22 65 66 25 29 67 23 24 69 28 70 71 26 72 73 31 74 75 30 34 76 77 33 35 39 40 36 37 38 41 79 43 81 83 84 85 86 87 88 89 90 91 45 92 46 93 44 94 44 97 98 48 99 48 100 49 51 52 53 101 102 54 104 55 105 56 57 58 106 58 107 59 108 60 109 110 61 111 61 112 113 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 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 16 11 17 19 62 1 1 20 10 25 29 67 1 1 21 12 23 24 69 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 9.1991 6.6207 9.6028 9.5562 8.5312 10.6278 10.2706 2.4615 9.0413 7.9099 7.9564 8.9814 7.0244 7.3465 12.1811 8.2671 9.2456 9.9134 7.5992 7.242 8.3136 10.8919 7.3351 8.6243 6.2636 7.0244 8.8884 11.2026 7.5527 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 8.0908 3.412 7.8846 11.6063 8.6289 6.9341 12.2741 8.4227 6.7278 13.2526 11.9635 7.4721 13.9205 12.6313 13.6098 8.6811 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 6.7572 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 12.1327 11.375 2 9.2182 6.4726 8.8841 6.1385 13.4453 11.3568 7.3443 14.5272 12.4387 14.0239 1.9461 -0.3674 -2.394 0.2513 2.6904 -4.8332 -3.1383 2.5701 3.8199 0.7894 -1.856 -4.2951 -6.317 3.4627 -0.0806 -0.9054 -0.6992 -1.4435 -0.1611 1.5337 -3.5508 -1.2373 -3.757 -2.6003 1.3275 -4.7075 0.9956 -0.2868 2.4842 -5.0122 1.6381 2.1523 -6.0122 -5.5122 -4.5122 2.3586 3.1308 1.1738 2.6166 0.9703 -6.5122 -4.0889 -5.0122 -6.0122 2.9273 1.281 4.1306 2.2594 5.1091 -4.627 5.7769 5.4197 -5.3712 6.7554 6.3982 -5.165 -6.3218 7.0661 -5.9093 -7.0661 -6.8598 -1.3669 -0.3716 -0.124 -1.7712 -2.0188 1.6615 -1.9838 -3.4229 -1.857 -1.3247 -3.1373 -3.6696 0.8396 1.9466 0.3329 -0.1994 -4.8844 -5.5122 -6.9063 -3.8922 3.6553 1.7519 2.4864 2.9652 3.2587 3.7375 3.003 1.046 0.5672 1.3017 3.0307 0.3636 -7.1322 0.5088 -0.542 -4.7022 -6.3223 3.534 0.8669 -4.2993 -4.0517 2.156 5.5843 5.0057 7.1695 6.5908 -4.5757 -6.4496 7.6728 -5.7815 -7.6554 -7.3213 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 20 21 26 26 30 30 31 31 33 35 39 40 41 43 45 46 49 49 51 52 53 53 54 55 56 57 59 60 33 34 11 10 12 30 34 33 35 39 40 41 43 45 46 44 44 48 48 51 52 54 55 56 57 58 58 59 60 61 61 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1450 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 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000001600000003060C180000000005801F400001E00100800000C6CE19E063ECEF3C99600A80335775C0082802035222008D9A1BE6CD90866F2C2B5BB9C710864D631C8F98798C9E08EA0000000000200004000000000040000000000000000 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)-2-benzamido-1-[(4-hydroxyphenyl)methyl]-2-oxo-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)-1-benzamido-3-(4-hydroxyphenyl)-1-oxopropan-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>)-1-benzamido-3-(4-hydroxyphenyl)-1-oxopropan-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)-1-benzamido-3-(4-hydroxyphenyl)-1-oxopropan-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)-1-benzamido-3-(4-hydroxyphenyl)-1-oxidanylidene-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)-2-benzamido-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H52N6O9/c1-46(2,3)61-45(59)52(39(26-30-21-23-34(53)24-22-30)42(56)51-40(54)32-16-8-5-9-17-32)43(57)37(20-12-13-25-47)49-41(55)38(27-33-28-48-36-19-11-10-18-35(33)36)50-44(58)60-29-31-14-6-4-7-15-31/h4-11,14-19,21-24,28,37-39,48,53H,12-13,20,25-27,29,47H2,1-3H3,(H,49,55)(H,50,58)(H,51,54,56)/t37-,38-,39-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FXDFHJIGMITEJJ-IGMOWHQGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 832.37957726 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H52N6O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 832.9 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)C2=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)C2=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 2021.05.07 832.37957726 61 3 3 0 0 0 0 0 1 -1