51900025 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 16 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 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 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 20 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 29 30 30 31 31 32 16 18 19 23 19 21 25 20 25 29 32 28 18 20 41 24 28 52 12 13 33 34 14 35 36 15 37 38 16 17 16 39 40 18 19 21 22 42 43 44 45 27 46 47 25 26 48 49 50 51 53 54 55 29 30 31 56 32 57 58 1 1 1 1 2 1 1 2 2 1 1 2 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 1 1 1 1 1 2 1 1 2 1 1 21 4 20 22 42 1 1 24 10 25 26 48 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 4.6783 4.3211 5.9674 8.2619 6.2619 9.7619 12.8497 10.7619 6.2619 10.7619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 6.7619 7.7619 8.2619 4.6318 9.7619 9.2619 9.2619 3.9639 11.2619 12.2619 12.8497 13.8007 13.8007 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 7.4519 8.7988 8.5719 7.7249 5.1787 5.0143 10.0719 8.7249 8.9519 9.7988 11.0719 4.4254 3.5498 3.5024 12.6581 14.3023 14.3023 -0.7369 2.5674 2.0294 -1.6642 -1.6642 -0.7982 -2.5872 -4.2622 0.0679 -2.5302 0.5679 1.0679 -0.4321 0.5679 -0.9321 -0.4321 0.8726 0.0679 1.8231 -0.7982 -0.7982 0.0679 3.518 -2.5302 -1.6642 -3.3962 4.2622 -3.3962 -3.3962 -4.2052 -3.8962 -2.8962 1.1505 0.4602 1.5428 1.5428 -0.3245 -1.0147 -1.4071 -1.4071 0.6048 -1.3351 -0.2421 0.6048 0.3779 3.2259 4.0059 -1.9933 -3.0862 -3.9332 -3.7062 -1.9933 4.6763 4.7237 3.8482 -4.7949 -4.2606 -2.5318 8 8 8 8 8 8 8 5 6 8 8 8 1 1 7 7 14 14 17 21 24 29 30 31 16 18 29 32 16 17 18 4 10 30 31 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 718 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000012240000030000000000000004801E000001E04100000000C3CE1D806328D82C004488C02A9D2D802830880652819088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C798DFE28E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[(2R)-2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2R)-2-[(2R)-2-[[2-furanyl(oxo)methyl]amino]-1-oxopropoxy]-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[(2<I>R</I>)-2-[(2<I>R</I>)-2-(furan-2-carbonylamino)propanoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[(2R)-2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[(2R)-2-[(2R)-2-(furan-2-ylcarbonylamino)propanoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2R)-2-[(2R)-2-(2-furoylamino)propanoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N2O7S/c1-4-29-22(28)17-14-8-5-6-10-16(14)32-20(17)24-18(25)13(3)31-21(27)12(2)23-19(26)15-9-7-11-30-15/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,23,26)(H,24,25)/t12-,13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MILRULWPYOUMSF-CHWSQXEVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.14607235 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(C)OC(=O)C(C)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.14607235 32 2 2 0 0 0 0 0 1 -1