70853485 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 7 7 7 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 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 23 23 23 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 39 39 41 41 41 42 42 44 44 45 45 46 46 47 47 48 49 49 50 51 52 53 53 54 54 55 55 56 22 24 25 36 40 43 19 21 22 18 25 65 24 28 66 27 36 72 30 43 86 35 52 93 39 98 99 40 101 102 44 52 50 51 103 49 107 108 19 20 57 58 59 22 60 61 23 24 62 26 63 64 27 31 32 34 67 29 40 68 33 69 70 36 37 71 45 73 46 74 41 75 76 77 78 79 38 44 80 42 83 84 39 81 82 43 85 49 87 88 47 50 89 90 48 91 48 92 51 53 94 95 96 97 54 100 55 104 56 105 56 106 109 2 2 2 2 2 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 2 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 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 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 18 8 19 20 57 1 1 21 7 24 23 62 2 1 27 10 34 25 67 2 1 28 9 29 40 68 1 1 30 11 36 37 71 1 1 35 12 38 44 80 3 1 39 13 38 43 85 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 12.9796 14.4439 9.5708 6.3246 11.1009 4.6318 12.5154 9.928 12.721 7.6138 6.2781 6.5153 6.8994 12.1166 5.5665 4.6783 15.7679 10.9065 11.6485 11.3148 13.4282 12.3091 14.2382 13.531 9.2601 15.1511 8.2816 12.8238 13.7366 5.9674 15.9611 15.2539 13.8394 7.971 5.5637 6.6353 4.9889 5.2531 5.9209 12.0138 14.7523 4.6783 5.6103 4.9774 16.8739 16.1667 3.732 16.9768 14.8551 5.2619 3.732 6.5171 2.866 2.866 2 2 10.745 11.187 12.012 11.4448 10.7255 12.926 14.5858 13.793 9.7354 12.155 8.4742 13.326 14.355 13.8877 5.5534 7.8064 15.8974 14.7517 13.221 13.6884 7.3816 7.7784 8.5603 6.0014 4.7062 4.8705 4.9684 4.3751 6.1135 6.8848 15.3707 14.9033 4.5173 4.5159 17.3762 16.2305 7.0163 17.5427 14.2367 14.704 5.8819 7.3135 7.092 7.0193 11.6143 12.6825 4.8709 2.866 2.866 1.4631 15.8317 16.2701 1.4631 1.2559 -2.2759 1.1959 -0.3733 -3.6268 2.8102 -0.4646 -0.4989 -2.454 0.7835 2.2721 5.9691 4.1731 -5.0298 7.2798 -1.4446 -6.663 -0.2927 -0.9631 0.6202 -0.8729 0.5139 -0.2865 -1.8676 0.2454 -0.6948 0.0392 -3.4487 -3.857 1.3216 -0.1085 -1.6895 -4.8517 -0.9113 5.6617 0.5773 1.1154 4.7112 3.9669 -4.0351 -5.26 0.1648 3.0164 6.4718 -0.5168 -2.0979 -0.1399 -1.5115 -6.2547 -0.6399 -1.1399 6.9691 0.3601 -1.6399 -0.1399 -1.1399 -0.8913 -1.3772 -1.4653 1.2264 0.8128 -1.2365 0.2269 0.1449 -1.0882 -2.2008 0.6285 -3.0851 -3.9013 -3.2557 1.783 1.3728 0.5083 -2.0531 -4.8074 -5.453 -0.7187 -1.5007 -1.104 5.2226 5.0032 4.2233 1.735 1.2027 4.5562 2.4 -5.3044 -4.6587 6.8874 6.0577 -0.1532 -2.7146 5.6038 -1.7646 -6.2104 -6.8561 -0.6399 3.7117 4.7624 7.3327 -5.3933 -5.2829 -2.034 0.9801 -2.2599 0.1701 -7.2798 -6.2995 -1.4499 8 8 6 6 8 8 6 5 5 8 8 3 6 8 8 8 8 8 8 8 8 8 8 16 16 18 21 26 26 27 28 30 31 32 35 39 42 42 45 46 47 47 51 53 54 55 50 51 8 24 31 32 10 9 11 45 46 38 13 47 50 48 48 51 53 54 55 56 56 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800000000000000000000000000000162C4000030600000000000005801F400001E00100000000C28C19E043FC0F3C99000A8033577740082802131022009D9A1B864980860FAC0D9B1942008609600C8C8071C89C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4,5-dihydro-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-2-oxo-pyrrolidin-1-yl]-3-phenyl-propanoyl]amino]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4,5-dihydro-1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-2-oxo-1-pyrrolidinyl]-1-oxo-3-phenylpropyl]amino]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-6-amino-2-[[(2<I>R</I>)-2-[(4<I>R</I>)-4-[[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-amino-3-(4,5-dihydro-1<I>H</I>-imidazol-5-yl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4,5-dihydro-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-phenylpropanoyl]amino]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-azanyl-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4,5-dihydro-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-2-oxidanylidene-pyrrolidin-1-yl]-3-phenyl-propanoyl]amino]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2R)-2-[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(2-imidazolin-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-2-keto-pyrrolidino]-3-phenyl-propanoyl]amino]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H53N11O6/c1-23(46-38(55)32(16-25-19-44-30-12-6-5-11-28(25)30)49-37(54)29(41)17-26-20-43-22-45-26)36(53)47-27-18-34(51)50(21-27)33(15-24-9-3-2-4-10-24)39(56)48-31(35(42)52)13-7-8-14-40/h2-6,9-12,19,22-23,26-27,29,31-33,44H,7-8,13-18,20-21,40-41H2,1H3,(H2,42,52)(H,43,45)(H,46,55)(H,47,53)(H,48,56)(H,49,54)/t23-,26?,27+,29-,31-,32+,33+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NCXVROGXSFDMAC-DYFGJERLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 771.41802845 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H53N11O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 771.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1CC(=O)N(C1)C(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5CN=CN5)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@@H]1CC(=O)N(C1)[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5CN=CN5)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 272 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 771.41802845 56 7 6 1 0 0 0 0 1 -1