51900008 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 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 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 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 21 22 22 23 24 25 25 26 26 27 27 27 28 13 14 20 22 19 27 24 28 20 19 21 23 13 21 33 15 23 40 12 14 16 13 19 17 18 20 29 30 31 32 34 35 36 37 38 39 22 41 42 24 25 26 43 28 44 46 47 48 45 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 15 10 20 18 29 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 4.2601 7.9575 2.894 13.106 9.1165 4.6261 6.0554 11.138 5.5202 10.6028 2.9511 3.7601 4.5691 3.2601 9.6517 2 2.6723 9.4438 3.7601 8.9086 6.2633 7.2144 11.3459 12.297 12.606 13.606 2.894 13.915 9.7806 2.1916 1.4103 1.8084 5.649 2.1707 2.3079 3.1739 8.8373 9.3149 10.0502 10.7317 7.7029 6.9233 12.2415 13.9704 14.5046 3.514 2.894 2.274 -1.2856 -1.0548 1.7532 -2.0538 0.2323 1.7532 -1.6728 -2.7532 -0.0256 -1.1059 -0.3346 0.2532 -0.3346 -1.2856 -1.4149 -0.0256 -2.0947 -2.3931 1.2532 -0.7458 -0.6947 -0.3857 -1.775 -1.466 -0.515 -0.515 2.7532 -1.466 -0.8085 0.5641 0.166 -0.6152 0.5809 -1.7302 -2.5963 -2.4591 -2.2642 -2.9995 -2.522 -0.4995 -0.004 0.1617 -0.0134 -0.0134 -1.6576 2.7532 3.3732 2.7532 8 8 8 8 8 8 8 6 8 8 8 1 1 4 4 11 11 12 15 24 25 26 13 14 24 28 12 14 13 10 25 26 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B380040000000000000000000000000012240000000000000000000000001E000001E04100000000C2CE1D806328D82C004488C02A9D2D802830880652819088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[(2R)-2-[[2-furanyl(oxo)methyl]amino]-1-oxopropoxy]-1-oxoethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[2-[(2<I>R</I>)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[2-[(2R)-2-(furan-2-ylcarbonylamino)propanoyl]oxyethanoylamino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[(2R)-2-(2-furoylamino)propanoyl]oxyacetyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H20N2O7S/c1-9-11(3)28-16(14(9)18(24)25-4)20-13(21)8-27-17(23)10(2)19-15(22)12-6-5-7-26-12/h5-7,10H,8H2,1-4H3,(H,19,22)(H,20,21)/t10-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BHPQWYPSMUSAFV-SNVBAGLBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.09912215 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H20N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)COC(=O)C(C)NC(=O)C2=CC=CO2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)COC(=O)[C@@H](C)NC(=O)C2=CC=CO2)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.09912215 28 1 1 0 0 0 0 0 1 -1