44201827 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 9 8 8 8 8 8 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 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 15 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 23 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 32 32 33 33 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 46 46 47 47 48 48 49 45 13 24 16 24 25 39 94 10 16 56 22 23 67 25 29 32 11 13 50 14 51 52 16 17 19 53 54 55 18 22 20 21 24 57 25 58 59 23 27 31 60 61 26 62 63 28 64 65 66 30 38 68 69 33 70 35 36 37 71 72 34 73 40 74 39 75 76 34 77 78 41 79 42 80 43 44 46 81 82 83 84 85 45 86 45 87 47 88 48 89 90 91 49 92 49 93 95 1 1 1 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 10 7 13 11 50 2 1 12 16 17 19 53 1 1 15 20 24 21 57 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 13.842 7.6138 7.9244 7.971 8.1886 12.1491 6.2781 4.6783 9.8349 5.9674 4.9889 7.5673 6.6353 4.6783 9.2601 7.2566 8.5458 3.732 6.8994 9.5708 9.928 5.2619 3.732 8.2816 8.8564 10.5493 2.866 10.9065 10.1456 2.866 7.2101 10.5028 2 2 11.2171 11.5743 11.1241 10.86 11.4813 6.5422 12.1957 12.5528 11.4348 11.792 12.8635 11.8385 12.4133 12.7705 13.0811 5.5534 4.9684 4.3751 7.9813 6.1089 6.8665 5.864 8.8461 8.5663 9.1596 6.3525 6.5169 9.5502 8.957 9.4016 10.1592 5.8819 4.8709 10.5699 11.1631 2.866 10.125 9.5318 2.866 7.8168 9.9764 10.734 1.4631 1.4631 10.8031 11.3817 10.4459 12.0077 11.25 6.7349 5.9356 12.3883 12.9669 11.0207 11.5993 12.2525 12.0311 12.6059 13.1845 12.7558 13.6878 -2.2097 -1.7522 -0.8016 -3.447 2.7942 0.9737 -0.2636 -3.9803 2.2561 -1.2141 -1.4203 0.8932 -1.9584 -2.3708 -2.2902 -0.0573 1.0994 -2.6756 1.6375 -1.3397 -3.0346 -3.1756 -3.6756 -2.4965 2.0499 -1.1335 -2.1756 -2.8283 3.2066 -4.1756 2.588 1.5118 -2.6756 -3.6756 -1.8778 -3.5726 3.4129 -0.183 1.718 3.3323 -1.6716 -3.3664 4.3634 2.6686 -2.4159 0.0232 4.5696 2.8748 3.8253 -0.7526 -0.8006 -1.333 0.4317 -2.286 -2.5336 0.1979 -1.8288 0.4797 1.012 1.9295 1.1496 -0.7201 -1.2524 -3.3622 -3.6098 -3.1756 -4.5696 -1.7532 -1.2209 -1.5556 3.8263 3.294 -4.7956 2.7158 1.1842 0.9366 -2.3656 -3.9856 -1.4164 -4.162 0.2785 2.0457 2.2933 3.9216 3.2044 -1.0823 -3.8279 4.8249 2.0792 -0.4382 0.6126 5.1589 2.4133 1.1016 3.9532 8 8 5 6 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 12 14 14 15 18 18 23 27 28 28 30 33 35 36 37 37 41 42 43 44 47 48 22 23 7 17 18 22 20 23 27 30 33 35 36 34 34 41 42 43 44 45 45 47 48 49 49 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07F39000000000000000000000000000001600000003060C000000000005801F400001F00100800000D28E19E0E3CC8F3C99600A80335F75C0082802031022008D9A13864980A30F2C09191872008649600D8C8079DD8F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[(4-fluorophenyl)methyl]-5-hexenoic acid [(2R)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxopent-4-enyl]amino]-3-(1H-indol-3-yl)propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>)-2-[[(2<I>R</I>)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1<I>H</I>-indol-3-yl)propyl] (2<I>R</I>)-2-[(4-fluorophenyl)methyl]hex-5-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] (2R)-2-[(4-fluorophenyl)methyl]hex-5-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(4-fluorobenzyl)hex-5-enoic acid [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H46FN3O5/c1-3-5-14-32(23-29-17-19-34(41)20-18-29)40(48)49-28-35(24-33-26-42-37-16-10-9-15-36(33)37)43-39(47)31(11-4-2)25-38(46)44(21-22-45)27-30-12-7-6-8-13-30/h3-4,6-10,12-13,15-20,26,31-32,35,42,45H,1-2,5,11,14,21-25,27-28H2,(H,43,47)/t31-,32-,35-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PVEHXQZUOGFZJL-ZGJMHZNISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 667.34214974 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H46FN3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 667.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCCC(CC1=CC=C(C=C1)F)C(=O)OCC(CC2=CNC3=CC=CC=C32)NC(=O)C(CC=C)CC(=O)N(CCO)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCC[C@H](CC1=CC=C(C=C1)F)C(=O)OC[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC=C)CC(=O)N(CCO)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 667.34214974 49 3 3 0 0 0 0 0 1 -1