24857887 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 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 22 22 22 23 23 23 24 24 25 25 26 26 27 13 51 19 20 21 11 17 19 10 20 42 18 19 20 21 54 55 10 14 15 16 21 28 12 29 30 13 31 32 22 23 33 34 35 36 37 38 39 40 41 18 24 25 43 44 45 46 47 48 26 49 27 50 27 52 53 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 10 6 9 21 28 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 4.9424 6.2619 4.3211 4.6318 4.6783 5.9674 4.6783 5.9209 7.2566 6.2781 4.9889 4.3211 4.6318 8.2351 7.0504 7.4628 3.732 3.732 5.2619 4.9889 5.6103 3.6812 5.5823 2.866 2.866 2 2 5.6714 5.3715 5.5359 3.9385 3.7742 8.363 8.8418 8.1073 7.6571 6.9225 6.4437 6.8562 7.5907 8.0695 6.3815 3.4886 3.0919 3.8738 5.7749 6.1716 5.3897 2.866 2.866 4.5284 1.4631 1.4631 5.5069 6.5276 -4.5037 -0.1031 2.3965 3.347 -0.9078 1.8584 0.7016 4.5037 3.0151 2.8089 -1.8584 -2.6027 -3.5532 3.2213 3.9936 2.0366 -0.6031 0.3969 -0.1031 1.6521 3.5532 -3.8638 -3.2425 -1.1031 0.8969 -0.6031 0.3969 2.681 -2.3463 -1.5663 -2.1148 -2.8947 2.6146 3.3492 3.828 4.1215 4.6003 3.8658 1.9087 1.4299 2.1644 1.3969 -3.2745 -4.0565 -4.4532 -3.8318 -3.0499 -2.6532 -1.7231 1.5169 -4.9652 -0.9131 0.7069 4.9652 4.6316 8 8 8 8 6 8 8 8 8 8 8 5 5 7 7 10 17 17 18 24 25 26 17 19 18 19 6 18 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 599 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 00000371E07BB800000000000000000000000000000160000000300000000000000058010000001E00100800000E6CC1900433C083C00200880025525000820000210200088881887488886032C091B19460086A9722C8C8271000000900000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1S)-1-carbamoyl-2,2-dimethyl-propyl]-3-(3-hydroxy-3-methyl-butyl)-2-oxo-benzimidazole-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxo-1-benzimidazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(2<I>S</I>)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2S)-1-azanyl-3,3-dimethyl-1-oxidanylidene-butan-2-yl]-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazole-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1S)-1-carbamoyl-2,2-dimethyl-propyl]-3-(3-hydroxy-3-methyl-butyl)-2-keto-benzimidazole-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H28N4O4/c1-18(2,3)14(15(20)24)21-16(25)23-13-9-7-6-8-12(13)22(17(23)26)11-10-19(4,5)27/h6-9,14,27H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GGNIFXBIJCNXCT-CQSZACIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.21105539 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H28N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(C(=O)N)NC(=O)N1C2=CC=CC=C2N(C1=O)CCC(C)(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)[C@@H](C(=O)N)NC(=O)N1C2=CC=CC=C2N(C1=O)CCC(C)(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.21105539 27 1 1 0 0 0 0 0 1 6