51743378 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 73 74 75 76 8 8 8 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 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 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 14 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 26 26 27 27 28 29 29 29 30 30 30 31 31 32 32 32 33 33 34 13 15 25 34 6 13 46 12 15 19 7 8 35 9 36 37 10 38 39 11 40 41 11 42 43 44 45 13 16 47 15 17 18 48 21 22 20 49 50 24 51 52 25 53 54 23 55 56 26 29 27 57 30 58 59 60 61 62 31 28 63 28 64 32 65 66 67 68 69 70 33 71 72 73 74 34 75 76 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 12 5 16 13 47 2 1 14 15 17 18 48 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 3.732 7.1962 7.6334 4.5981 6.3301 3.732 3.732 2.866 2.866 2 2 5.4641 4.5981 8.0622 7.1962 5.4641 8.9282 8.0622 6.3301 9.7942 4.5981 6.3301 10.6603 8.9282 6.6722 4.5981 6.3301 5.4641 3.732 11.5263 6.113 5.4641 6.7286 7.6683 3.732 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 5.135 5.4641 8.0622 8.5297 9.3267 7.8501 7.4516 5.8792 6.9407 10.1928 9.3957 6.8671 10.2617 11.0588 9.2382 9.4651 8.6182 4.0611 6.8671 4.042 3.1951 3.422 11.8363 12.0632 11.2163 5.4933 4.8441 5.4641 6.0841 6.5577 8.1823 -0.0284 -1.0284 2.687 1.4716 0.4716 1.9716 2.9716 1.4716 3.4716 1.9716 2.9716 -0.0284 0.4716 0.4716 -0.0284 -1.0284 -0.0284 1.4716 1.4716 0.4716 -1.5284 -1.5284 -0.0284 1.9716 2.4113 -2.5284 -2.5284 -3.0284 -1.0284 0.4716 3.2404 -4.0284 4.0284 3.6864 1.3516 2.864 3.5542 0.9967 0.9967 3.9466 3.9466 2.0793 1.389 3.5542 2.864 1.7816 0.5916 -0.1484 -0.5033 -0.5033 2.0542 1.364 1.8971 1.364 0.9466 0.9466 -1.2184 -0.5033 -0.5033 1.4347 2.2816 2.5086 -2.8384 -2.8384 -0.4914 -0.7184 -1.5653 -0.0653 0.7816 1.0086 3.262 -4.0284 -4.6484 -4.0284 4.6244 4.033 8 8 5 6 8 8 8 8 8 8 8 8 8 3 3 12 14 16 16 21 22 25 26 27 31 33 25 34 5 17 21 22 26 27 31 28 28 33 34 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B300000000000000000000000000000012000000030600000000000000001C000001E00100000000D2CE19806320483C004408802A95290008208002420000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-2-ethyl-N-(2-furylmethyl)hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-2-ethyl-N-(2-furanylmethyl)hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-<I>N</I>-[(1<I>S</I>)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-2-ethyl-<I>N</I>-(furan-2-ylmethyl)hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-2-ethyl-N-(furan-2-ylmethyl)hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(1S)-2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-2-ethyl-N-(2-furfuryl)hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H42N2O3/c1-5-7-12-23(6-2)29(33)31(20-25-15-11-18-34-25)27(26-17-16-21(3)19-22(26)4)28(32)30-24-13-9-8-10-14-24/h11,15-19,23-24,27H,5-10,12-14,20H2,1-4H3,(H,30,32)/t23-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HSBPNVZMIYWONQ-KCWPFWIISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.31954321 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H42N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(CC)C(=O)N(CC1=CC=CO1)C(C2=C(C=C(C=C2)C)C)C(=O)NC3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[C@@H](CC)C(=O)N(CC1=CC=CO1)[C@@H](C2=C(C=C(C=C2)C)C)C(=O)NC3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.31954321 34 2 2 0 0 0 0 0 1 -1