70075318 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 16 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 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 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 27 27 27 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 38 39 39 39 40 40 40 41 42 42 45 45 46 46 47 48 49 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 49 50 20 74 22 28 41 51 43 53 44 102 44 15 17 18 16 19 23 22 25 71 21 28 72 27 40 44 47 50 16 22 56 57 58 19 59 60 20 61 62 63 64 21 65 24 66 26 67 68 29 69 70 31 32 33 34 35 28 30 73 36 37 38 39 75 76 77 78 79 80 81 82 83 84 41 85 42 86 45 87 46 88 89 90 91 92 93 94 47 95 96 43 43 97 48 98 48 99 49 100 101 52 104 105 106 54 55 103 107 108 109 110 111 112 113 114 115 1 1 1 1 2 2 1 1 1 1 1 1 2 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 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 9 16 22 56 1 1 20 2 18 21 65 1 1 21 12 24 20 66 2 1 27 13 30 28 73 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 13.975 8.0622 4.5981 8.9282 9.7942 9.7942 11.5263 9.7942 6.3301 6.3301 3.732 8.0622 10.6603 12.4968 5.4641 5.4641 7.1962 6.3301 7.1962 7.1962 7.1962 4.5981 6.3301 6.3301 2.866 7.1962 9.7942 8.9282 6.3301 9.7942 2 2.366 3.366 8.0622 7.1962 7.1962 5.4641 10.6603 8.9282 11.5263 8.9282 8.0622 8.9282 10.6603 7.1962 5.4641 12.3923 6.3301 13.3059 13.475 10.6603 13.8817 9.7942 14.8762 13.2939 5.4641 5.252 4.8535 7.4082 7.8067 5.7196 6.1181 7.8067 7.4082 7.7331 7.1962 6.1181 5.7196 6.1181 5.7196 3.732 8.0622 9.7942 8.0622 9.2573 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 8.0622 6.6592 7.7331 4.9272 10.3503 11.1972 10.9703 8.6182 8.3913 9.2382 11.1278 11.9248 8.0622 7.7331 4.9272 6.3301 13.4348 11.5263 14.1339 10.9703 11.1972 10.3503 10.4142 9.7942 9.1742 14.941 15.4928 14.8114 13.7955 12.9295 12.7923 -2.1636 -1 -1 -1.5 3 5 -1 -1 -0 2 0.5 -3 -2.5 -1.5055 0.5 1.5 0.5 -1 1.5 -1.5 -2.5 -0 3 -3 -0 3.5 -3 -2.5 -4 -4 -0.5 0.866 -0.866 3 4.5 -4.5 -4.5 -4.5 -4.5 -3 3.5 5 4.5 -1.5 -5.5 -5.5 -2.5 -6 -2.9067 -1.2976 3.5 -0.384 6 -0.2795 0.425 -0.12 2.0826 1.3923 -0.0826 0.6077 -0.8923 -1.5826 1.3923 2.0826 -1.81 -3.12 3.5826 2.8923 -2.4174 -3.1077 1.12 -3.62 -2.38 -0.38 -3.69 0.0369 -0.81 -1.0369 1.176 1.403 0.556 -1.176 -1.403 -0.556 2.38 4.81 -4.19 -4.19 -5.0369 -4.81 -3.9631 -3.9631 -4.81 -5.0369 -3.475 -3.475 5.62 -5.81 -5.81 -6.62 -3.5132 -0.38 0.1824 2.9631 3.81 4.0369 6 6.62 6 -0.8961 -0.2147 0.3371 0.7894 0.9266 0.0606 8 8 8 8 6 6 5 8 8 5 8 8 8 8 8 8 8 8 8 8 8 1 1 14 14 15 20 21 26 26 27 29 29 34 35 36 37 41 42 45 46 47 49 50 47 50 22 2 12 34 35 13 36 37 41 42 45 46 43 43 48 48 49 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8004000000000000000000000000001600000003C608000000000000001D000001E04100800000DBCE5DE06B28F93C81608AC0325725C0082F8A0612A38088895BEAC880F763AA4F13B94702A64D611BAA807B0D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1-[[(1S,2S)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]-[(2-isopropylthiazol-4-yl)methyl]carbamic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[[(2S,3S)-4-[(2S)-2-[(tert-butylamino)-oxomethyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-piperazinyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-4-thiazolyl)methyl]carbamic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>)-1-[[(2<I>S</I>,3<I>S</I>)-4-[(2<I>S</I>)-2-(<I>tert</I>-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxidanyl-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-1-[[(1S,2S)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)-4-veratryl-piperazino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]-[(2-isopropylthiazol-4-yl)methyl]carbamic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H60N6O7S/c1-26(2)36(47(40(51)52)22-30-25-55-39(42-30)27(3)4)38(50)43-31(19-28-13-11-10-12-14-28)33(48)24-46-18-17-45(23-32(46)37(49)44-41(5,6)7)21-29-15-16-34(53-8)35(20-29)54-9/h10-16,20,25-27,31-33,36,48H,17-19,21-24H2,1-9H3,(H,43,50)(H,44,49)(H,51,52)/t31-,32-,33-,36-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UNMSYULYDYDRMV-RKNDVXSYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 780.42441945 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H60N6O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 781.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NC(=CS1)CN(C(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CN3CCN(CC3C(=O)NC(C)(C)C)CC4=CC(=C(C=C4)OC)OC)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NC(=CS1)CN([C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC(=C(C=C4)OC)OC)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 185 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 780.42441945 55 4 4 0 0 0 0 0 1 -1