57369105 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 16 8 8 8 8 8 8 8 8 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 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 3 4 5 5 6 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 24 24 25 25 26 26 26 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 33 34 34 34 35 35 36 36 37 38 38 38 39 39 39 7 8 24 33 14 17 23 26 22 27 34 23 27 13 23 49 20 22 59 13 15 16 40 14 41 42 43 18 44 45 46 47 48 19 22 50 51 52 53 25 54 55 21 27 56 24 57 58 60 61 31 32 28 29 30 62 63 64 65 66 67 68 69 70 35 71 36 72 73 74 75 38 39 76 37 77 37 78 79 80 81 82 83 84 85 2 2 1 1 1 1 1 1 2 1 1 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 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 12 13 16 15 40 2 1 13 10 12 14 41 1 1 17 2 19 22 50 1 1 20 11 21 27 56 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 2.866 4.5981 8.9282 2.866 5.4641 8.0622 3.366 2.366 6.3301 7.1962 4.5981 6.3301 6.3301 5.4641 7.1962 5.4641 3.732 7.1962 2.866 4.5981 3.732 3.732 8.0622 3.732 2.866 9.7942 5.4641 10.6603 10.2942 9.2942 3.732 2 2 6.3301 3.732 2 2.866 6.3301 7.1962 5.7932 6.8671 5.8626 5.0656 7.8067 7.4082 5.1541 4.9272 5.7741 7.1962 3.732 6.5762 7.1962 7.8162 2.654 2.2554 5.135 3.1215 3.52 5.135 4.3426 3.9441 10.3503 11.1972 10.9703 10.8312 10.6042 9.7573 8.7573 8.9842 9.8312 4.269 1.4631 2.31 1.4631 1.69 5.7932 4.269 1.4631 2.866 6.9501 6.3301 5.7101 6.8862 7.7331 7.5062 3.5 -1.5 -1 0.5 3 -2.5 4.366 2.634 1.5 -1 0.5 -2.5 -1.5 -1 -3 -3 -1 -4 -1.5 1.5 2 0 -1.5 3 -2.5 -1.5 2 -2 -0.634 -2.366 -3 -3 4 3.5 -4 -4 -4.5 4.5 3 -2.19 -1.81 -0.5251 -0.5251 -3.1077 -2.4174 -2.4631 -3.31 -3.5369 -0.38 -1.62 -4 -4.62 -4 -0.9174 -1.6077 1.19 2.1077 1.4174 0.19 2.8923 3.5826 -2.5369 -2.31 -1.4631 -0.944 -0.097 -0.324 -2.056 -2.903 -2.676 -2.69 -2.69 4.5369 4.31 3.4631 3.81 -4.31 -4.31 -5.12 4.5 5.12 4.5 2.4631 2.69 3.5369 6 5 5 5 8 8 8 8 8 8 12 13 17 20 25 25 31 32 35 36 16 10 2 11 31 32 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 873 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00400000000000000000000000000000000000300000000000000000010000001E04100000000D7CE5D806B20882C0040A880221D21872420000200010088881C800890A2032A091348F200024D60198880798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl (2S)-2-[[(2S)-2-[(2S,3S)-2-(tert-butoxycarbonylamino)-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[(2S,3S)-2-(tert-butoxycarbonylamino)-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H46N2O8S/c1-9-20(4)23(30-27(33)38-28(5,6)7)18-36-24(17-21-13-11-10-12-14-21)25(31)29-22(15-16-39(8,34)35)26(32)37-19(2)3/h10-14,19-20,22-24H,9,15-18H2,1-8H3,(H,29,31)(H,30,33)/t20-,22-,23+,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XSTLYYSUOLGWPF-XGAJZPNHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 570.29748760 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H46N2O8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 570.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NC(=O)OC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 146 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 570.29748760 39 4 4 0 0 0 0 0 1 4