68606029 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 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 14 14 14 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 9 15 11 13 18 8 10 13 11 16 37 18 52 53 9 11 34 12 35 14 18 36 19 20 17 38 39 40 16 21 23 22 41 42 24 43 25 44 26 45 29 30 28 46 27 47 27 48 28 49 50 51 31 54 32 55 33 56 33 57 58 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 8 5 9 11 34 1 1 9 1 8 12 35 1 1 10 5 14 18 36 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 7.9088 6.3104 5.5 3.5 5.5 7.9088 3.5 6.5 6.9339 5 6.9339 6.9588 5 4.8264 8.6906 8.6906 4 4 6.1055 7.8371 9.5846 3.5 9.5846 6.1304 7.862 10.4907 7.0087 10.4907 4 2.5 3.5 2 2.5 6.1701 6.3312 5.5826 8.0468 4.2158 4.7187 5.4369 3.4174 4.1077 5.561 8.3661 9.5774 9.5774 5.6014 8.4065 11.0264 7.0242 11.0264 2.88 3.81 4.62 2.19 3.81 1.38 2.19 -0.9055 1.9008 1.95 0.218 0.218 1.3415 -1.5141 0.218 -0.683 -0.6481 1.1189 -1.6827 1.084 -1.6329 -0.282 0.718 1.084 -0.6481 -2.2041 -2.1609 -0.8167 1.95 1.2526 -3.2038 -3.1606 -0.3028 -3.6821 0.7388 2.816 1.95 3.6821 2.816 3.6821 0.7429 -0.8285 -0.8601 1.9459 -1.5252 -2.2434 -1.7405 0.8719 0.4734 -1.9076 -1.8376 -1.4366 1.8726 -3.5271 -3.4571 -0.6149 -4.3019 1.0508 -1.5141 -2.051 2.816 1.4131 4.219 2.816 4.219 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 12 15 15 16 19 20 21 22 22 23 24 25 26 29 30 31 32 5 12 5 19 20 16 21 23 24 25 26 29 30 28 27 27 28 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 705 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C28C5D804B2C183C00008880225525000820000210A1008881D886488086032E095B1942008609600E8C8071888808E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-(2-phenylacetyl)amino]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-(1-oxo-2-phenylethyl)amino]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>R</I>,3<I>R</I>)-4-oxo-2-phenyl-3,5-dihydro-2<I>H</I>-1,5-benzothiazepin-3-yl]-(2-phenylacetyl)amino]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-(2-phenylacetyl)amino]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3R)-4-oxidanylidene-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-(2-phenylethanoyl)amino]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R,3R)-4-keto-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-(2-phenylacetyl)amino]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H25N3O3S/c1-17(25(27)31)29(22(30)16-18-10-4-2-5-11-18)23-24(19-12-6-3-7-13-19)33-21-15-9-8-14-20(21)28-26(23)32/h2-15,17,23-24H,16H2,1H3,(H2,27,31)(H,28,32)/t17-,23-,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GYHGZZIRPJCYKJ-YRUKQIKQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N)N(C1C(SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)C(=O)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N)N([C@H]1[C@H](SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)C(=O)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.16166284 33 3 3 0 0 0 0 0 1 -1