69288008 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 17 16 8 8 8 8 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 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 4 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 32 33 34 34 35 35 35 36 36 37 33 37 19 10 32 31 35 31 14 15 16 11 19 48 20 23 24 29 12 13 38 14 39 40 15 41 42 43 44 45 46 17 18 47 49 50 51 52 53 54 20 21 22 26 23 25 27 29 55 56 28 57 58 59 60 61 62 63 64 31 65 66 30 32 67 33 34 36 68 69 70 71 37 72 1 1 1 2 1 1 1 1 2 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 2 1 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 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 2 2.6386 7.9383 3.0909 10.7369 9.3357 6.2063 6.2063 6.2633 3.5909 6.2063 7.0723 5.3403 7.0723 5.3403 6.2063 5.3403 7.0723 7.0723 7.0723 7.8813 7.5723 6.5723 5.3122 8.1601 8.8324 5.9845 9.1546 4.5691 4.6736 9.7424 3.7601 3.5522 4.2213 11.3247 3.7213 2.7431 6.7432 7.6829 7.2844 5.1282 4.7297 7.2844 7.6829 4.7297 5.1282 6.2063 5.6694 5.0303 4.8033 5.6503 6.7623 7.6092 7.3823 4.8237 5.6033 8.331 7.6028 8.6408 9.422 9.024 6.4861 5.6201 5.4829 8.9837 9.7119 5.2105 4.8379 11.8263 11.6891 10.8231 3.9735 5.6988 4.0352 -1.1988 1.9072 3.249 4.267 -4.1988 -1.1988 0.8889 1.0411 -2.1989 -2.6989 -2.6989 -3.6988 -3.6988 -5.1988 -5.6988 -5.6988 -0.6988 0.3012 0.8889 1.84 1.84 0.5799 2.649 0.5799 2.649 2.5445 1.249 2.2436 3.3535 2.6503 3.6285 4.3716 4.058 5.2376 5.0297 -1.8888 -2.8065 -2.1162 -2.1162 -2.8065 -4.2815 -3.5912 -3.5912 -4.2815 -5.8188 -0.8888 -5.1619 -6.0088 -6.2358 -6.2358 -6.0088 -5.1619 0.1982 0.0325 3.245 2.9208 -0.0097 0.3883 1.1696 3.0134 3.1506 2.2846 1.9485 2.2727 2.5536 4.3068 3.6936 4.5596 4.4224 5.804 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 9 9 10 20 21 22 29 30 33 34 36 33 37 10 32 20 23 29 21 22 23 30 32 34 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 784 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800440000000000000000000000000162C480002C000000000000000001F800001E06140000000C2EC1DE26328D93DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA08667AE1D7B394318866D619E8C9C7BCD9B39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[(1-isopropyl-4-piperidyl)carbamoyl]-2,4-dimethyl-pyrrol-3-yl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2,4-dimethyl-5-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-3-pyrrolyl]propanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2,4-dimethyl-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrol-3-yl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2,4-dimethyl-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrol-3-yl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2,4-dimethyl-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrol-3-yl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[(1-isopropyl-4-piperidyl)carbamoyl]-2,4-dimethyl-pyrrol-3-yl]propionic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H35ClN4O4S/c1-16(2)31-12-10-19(11-13-31)29-27(34)26-17(3)21(6-9-25(33)35-5)18(4)32(26)15-20-14-22(36-30-20)23-7-8-24(28)37-23/h7-8,14,16,19H,6,9-13,15H2,1-5H3,(H,29,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTJORACYTSMJMD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 546.2067545 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H35ClN4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 547.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N(C(=C1CCC(=O)OC)C)CC2=NOC(=C2)C3=CC=C(S3)Cl)C(=O)NC4CCN(CC4)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N(C(=C1CCC(=O)OC)C)CC2=NOC(=C2)C3=CC=C(S3)Cl)C(=O)NC4CCN(CC4)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 546.2067545 37 0 0 0 0 0 0 0 1 -1