5311268 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 8 8 8 8 8 8 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 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 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 21 23 23 23 24 24 25 25 26 26 27 27 28 29 29 29 31 31 32 32 33 33 33 34 34 35 35 36 36 37 37 38 39 40 40 41 41 42 42 43 43 44 45 45 46 47 47 48 48 50 50 50 19 22 24 22 30 44 49 49 18 22 65 19 20 66 30 41 81 40 88 89 12 13 14 51 15 52 53 16 54 55 18 56 57 17 58 59 17 60 61 62 63 19 64 23 30 67 24 25 26 68 29 69 70 71 72 27 31 28 32 28 34 35 33 73 74 36 75 37 76 40 77 78 38 79 39 80 38 82 39 83 84 85 86 87 42 43 44 90 46 91 45 46 47 92 48 50 49 93 94 95 96 2 1 1 2 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 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 18 7 14 19 64 1 1 20 8 23 30 67 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 7.1254 5.3934 4.5274 9.7235 14.0816 15.8517 6.2594 7.9915 10.5895 10.5895 5.3934 6.2594 4.5274 5.3934 6.2594 4.5274 5.3934 6.2594 7.1254 8.8575 4.5274 5.3934 8.8575 4.5274 5.3364 3.7183 5.0274 4.0274 9.7235 9.7235 6.3518 2.7029 9.7235 5.7123 3.3424 7.0547 2 6.7328 2.3219 10.5895 11.4556 12.3216 11.4556 13.1876 13.1876 12.3216 14.0816 14.9876 14.9876 14.07 5.9303 6.4715 6.87 3.9168 4.3153 4.7828 5.1813 6.87 6.4715 4.3153 3.9168 5.7919 4.9949 6.7964 6.7964 7.9915 8.3206 5.0798 8.6454 8.2469 4.3153 3.9168 9.9356 10.3341 6.5365 2.5182 9.5115 9.1129 5.5139 3.5408 10.5895 7.6607 1.394 7.1459 1.9088 10.8016 11.2001 11.1265 10.0526 12.3216 10.9186 12.3216 15.5234 13.45 14.0628 14.69 2.2568 -1.7432 -0.2432 -0.2432 1.2914 1.2809 -0.2432 0.7568 1.2568 5.2568 2.2568 2.7568 2.7568 1.2568 3.7568 3.7568 4.2568 0.7568 1.2568 1.2568 -3.2432 -0.7432 2.2568 -2.2432 -3.831 -3.831 -4.782 -4.782 2.7568 0.7568 -3.5988 -3.5988 3.7568 -5.5668 -5.5668 -4.3674 -4.3674 -5.3581 -5.3581 4.2568 0.7568 1.2568 -0.2432 0.7568 -0.2432 -0.7432 -0.7779 -0.264 0.7776 -1.7778 1.9468 2.1742 2.8644 2.8644 2.1742 1.3644 0.6742 3.6491 4.3394 4.3394 3.6491 4.7317 4.7317 0.4468 -0.5532 0.1368 1.5668 -2.9617 2.8394 2.1491 -1.6606 -2.3509 2.1742 2.8644 -3.0069 -3.0069 4.3394 3.6491 -6.1542 -6.1542 1.8768 -4.2362 -4.2362 -5.8204 -5.8204 3.6742 4.3644 5.5668 5.5668 1.8768 -0.5532 -1.3632 -0.5761 -1.7706 -2.3978 -1.785 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 18 20 25 25 26 26 27 28 31 32 34 35 36 37 41 41 42 43 44 45 45 47 48 44 49 7 8 27 31 28 32 34 35 36 37 38 39 38 39 42 43 44 46 45 46 47 48 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000000000001800000003060C1820000000060815000001E00100000000D2CE1980632CE82C00400880225D258008208002122000888818E6CC90C6632C4B1BB9E3A28E6D619C8E90798D8F38E88000002001800001000000400300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9H-fluoren-9-ylmethyl N-[(1S)-2-[[(1S)-5-amino-1-[(4-methyl-2-oxo-chromen-7-yl)carbamoyl]pentyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2S)-1-[[(2S)-6-amino-1-[(4-methyl-2-oxo-1-benzopyran-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid 9H-fluoren-9-ylmethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9<I>H</I>-fluoren-9-ylmethyl <I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-6-azanyl-1-[(4-methyl-2-oxidanylidene-chromen-7-yl)amino]-1-oxidanylidene-hexan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1S)-2-[[(1S)-5-amino-1-[(2-keto-4-methyl-chromen-7-yl)carbamoyl]pentyl]amino]-1-(cyclohexylmethyl)-2-keto-ethyl]carbamic acid 9H-fluoren-9-ylmethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H46N4O6/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48)/t34-,35-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IKNOZZKXIDSTRN-PXLJZGITSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 678.34173520 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H46N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 678.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 149 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 678.34173520 50 2 2 0 0 0 0 0 1 80