68606625 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 16 9 9 8 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 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 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 28 28 29 30 30 31 31 32 33 34 12 17 32 33 14 27 13 15 16 11 15 16 13 18 37 19 50 51 12 13 35 14 36 21 19 20 18 22 23 25 38 24 39 40 26 41 28 42 29 43 30 31 44 45 46 27 47 48 29 49 52 33 53 32 54 34 34 55 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 11 8 12 13 35 1 1 12 1 11 14 36 1 1 19 10 25 15 38 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 8.9088 2 5 8.7823 7.3104 5.8264 6.5 6.5 8.9088 4.5 7.5 7.9339 7.9339 7.9588 6 6 9.6906 9.6906 5 5 7.1647 10.5846 10.5846 4.5 4.5 7.4973 8.4971 11.4907 11.4907 5 3.5 3 4.5 3.5 7.1701 7.1076 9.0468 4.38 4.4174 5.1077 6.5704 10.5774 10.5774 5.0369 4.19 3.9631 7.1455 8.8739 12.0264 3.88 4.81 12.0264 5.62 3.19 3.19 -1.5628 2.1588 3.8908 -2.9074 1.2435 -2.2902 1.2927 -0.4393 0.6842 -2.1714 -0.4393 -1.3403 0.4616 -2.34 -1.3054 0.4267 -0.9393 0.0607 -1.3054 0.4267 -2.9477 -1.474 0.5953 1.2927 -0.4393 -3.8908 -3.8659 -0.9601 0.0815 2.1588 1.2927 2.1588 3.0248 3.0248 0.0856 -1.5398 1.2886 -1.3054 0.2147 -0.1839 -2.7709 -2.0939 1.2153 -0.1293 0.0976 -0.7493 -4.4013 -4.3582 -1.2722 -2.1714 -2.7083 0.3936 2.1588 0.7558 3.5617 8 8 6 5 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 4 4 11 12 14 17 17 18 19 21 22 23 24 24 26 28 30 31 32 33 14 27 8 36 21 18 22 23 10 26 28 29 30 31 27 29 33 32 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 765 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B398040000000000000000000000000012000000030600000058000000001D000001F04100000000C2CE5D80EB2C583C004488802AD52D000820800252A1008889D8E6CC80C663AE4B5BB963928E6D631E8E987BFC8A08E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(2-furyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[2-(3,5-difluorophenyl)-1-oxoethyl]-N-[(2S,3R)-2-(2-furanyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-<I>N</I>-[2-(3,5-difluorophenyl)acetyl]-<I>N</I>-[(2<I>S</I>,3<I>R</I>)-2-(furan-2-yl)-4-oxo-3,5-dihydro-2<I>H</I>-1,5-benzothiazepin-3-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(furan-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-N-[2-[3,5-bis(fluoranyl)phenyl]ethanoyl]-N-[(2S,3R)-2-(furan-2-yl)-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(2-furyl)-4-keto-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H21F2N3O4S/c1-13(27)24(32)29(20(30)11-14-9-15(25)12-16(26)10-14)21-22(18-6-4-8-33-18)34-19-7-3-2-5-17(19)28-23(21)31/h2-10,12-13,21-22H,11,27H2,1H3,(H,28,31)/t13-,21-,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QDFRVQIRGIAYDS-QVXRUGPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.12208366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H21F2N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N(C1C(SC2=CC=CC=C2NC1=O)C3=CC=CO3)C(=O)CC4=CC(=CC(=C4)F)F)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N([C@H]1[C@H](SC2=CC=CC=C2NC1=O)C3=CC=CO3)C(=O)CC4=CC(=CC(=C4)F)F)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.12208366 34 3 3 0 0 0 0 0 1 -1