68606034 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 12 12 13 13 13 14 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 9 12 11 15 26 8 15 36 11 14 38 13 26 45 9 11 34 10 35 16 17 14 18 15 19 37 20 21 39 22 40 23 41 42 43 44 24 46 25 47 25 48 24 49 50 51 27 28 52 53 29 30 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 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 5 9 11 34 1 1 9 1 8 10 35 1 1 13 7 19 15 37 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 10.9088 9.3104 8.5 5 8.5 10.9088 6.5 9.5 9.9339 9.3104 9.9339 11.6906 7 11.6906 8 9.6757 8.3216 12.5846 6.5 12.5846 9.0523 7.6981 13.4907 13.4907 8.0634 5.5 5 4 3.5 3.5 2.5 2.5 2 9.1701 9.3178 8.19 6.38 11.0468 10.2888 8.095 12.5774 5.9631 6.19 7.0369 6.81 12.5774 9.2788 7.085 14.0264 14.0264 7.6768 5.5826 4.8923 3.81 3.81 2.19 2.19 1.38 -1.1578 1.6485 1.6978 0.8317 -0.0343 1.0892 1.6978 -0.0343 -0.9353 -1.7171 0.8667 -0.5343 0.8317 0.4657 0.8317 -2.648 -1.5681 -1.069 -0.0343 1.0004 -3.4298 -2.3499 -0.5551 0.4865 -3.2808 1.6978 2.5638 2.5638 1.6978 3.4298 1.6978 3.4298 2.5638 0.4907 -0.8658 -0.5712 0.8317 1.6936 -2.7404 -0.9909 -1.6889 0.2757 -0.5712 -0.3443 2.2347 1.6203 -4.007 -2.2575 -0.8672 0.7986 -3.7655 2.7758 3.1744 1.1608 3.9667 1.1608 3.9667 2.5638 6 6 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 12 12 13 14 16 17 18 20 21 22 23 28 28 29 30 31 32 5 10 16 17 14 18 7 20 21 22 23 24 25 25 24 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C28C5D804B2C182C00008880225525000820000210A1008889D886488086032E095B1942008609600E8C8071888808E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2-[(2-phenylacetyl)amino]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2-[(1-oxo-2-phenylethyl)amino]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-<I>N</I>-[(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-[(2-phenylacetyl)amino]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2-[(2-phenylacetyl)amino]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2R,3R)-4-oxidanylidene-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2-(2-phenylethanoylamino)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2R,3R)-4-keto-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2-[(2-phenylacetyl)amino]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H25N3O3S/c1-17(27-22(30)16-18-10-4-2-5-11-18)25(31)29-23-24(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,(H,27,30)(H,28,32)(H,29,31)/t17-,23-,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DPORETBCBHYFTO-YRUKQIKQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.16166284 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H25N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)NC1C(SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)NC(=O)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C(=O)N[C@H]1[C@H](SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)NC(=O)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.16166284 33 3 3 0 0 0 0 0 1 -1