10963521 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 15 15 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 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 48 49 50 17 27 28 18 29 30 13 14 7 13 61 8 14 62 8 9 51 10 52 11 53 54 12 55 56 12 57 58 59 60 15 16 17 19 18 20 21 22 23 63 24 64 25 65 26 66 25 67 26 68 69 70 31 33 32 34 35 37 36 38 39 71 40 72 41 73 42 74 43 75 44 76 45 77 46 78 47 79 48 80 47 81 48 82 49 83 50 84 49 85 50 86 87 88 89 90 1 1 1 1 1 1 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 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 5 9 8 51 2 1 8 6 10 7 52 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 12.9306 4.5981 10.5558 6.2257 9.6898 7.9577 9.6898 8.8238 10.5558 8.8238 10.5558 9.6898 10.5558 7.0917 11.4218 6.449 12.2879 5.4641 11.4218 6.7909 13.1539 4.8214 12.2879 6.1482 13.1539 5.1634 13.9155 12.5886 3.7321 4.5981 14.5582 11.6038 14.2575 13.2314 3.7321 3.7321 2.866 5.4641 15.543 11.2618 15.2423 12.8894 2.866 3.7321 2 5.4641 15.8851 11.9046 2 4.5981 10.2267 8.8238 11.1664 10.7679 8.2132 8.6117 10.7679 11.1664 9.2912 10.0883 9.1529 7.9577 10.8849 7.4015 13.6908 4.2108 12.2879 6.3602 13.6908 4.7649 14.3462 11.2053 13.8589 13.842 4.269 3.1952 2.866 6.001 15.9416 10.6512 15.4543 13.2879 2.866 3.1952 1.4631 6.001 16.4957 11.6925 1.4631 4.5981 1.2094 -1.6491 1.4433 -1.0567 -0.0567 -1.0567 -1.0567 -1.5567 -1.5567 -2.5567 -2.5567 -3.0567 0.4433 -1.5567 -0.0567 -2.3228 0.4433 -2.1491 -1.0567 -3.2624 -0.0567 -2.9152 -1.5567 -4.0284 -1.0567 -3.8549 1.0357 2.1491 -2.149 -0.649 1.8018 2.3227 0.096 2.9151 -3.1491 -0.149 -1.6491 -0.1491 1.6281 3.2624 -0.0776 3.8548 -3.6491 0.851 -2.149 0.8509 0.6884 4.0284 -3.149 1.3509 -0.7467 -0.9367 -1.6643 -0.9741 -2.449 -3.1393 -3.1393 -2.449 -3.5316 -3.5316 0.2533 -0.4367 -1.3667 -3.3701 0.2533 -2.8075 -2.1767 -4.6111 -1.3667 -4.3298 2.3844 1.8478 -0.3789 2.8074 -3.4591 -0.459 -1.0291 -0.4591 2.1031 3.3701 -0.6602 4.3298 -4.2691 1.161 -1.839 1.1609 0.5808 4.6111 -3.459 1.9709 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 15 15 16 16 17 18 19 20 21 22 23 24 27 27 28 28 29 29 30 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 5 6 17 19 18 20 21 22 23 24 25 26 25 26 31 33 32 34 35 37 36 38 39 40 41 42 43 44 45 46 47 48 47 48 49 50 49 50 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 929 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F30030000000000000000000000000000000000003060C1830000000000015400001E08100000000C28C19804300082C000208802215210008200002400000888810804C80860328095119421086096008889871888008E00000000000000000000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-diphenylphosphanyl-N-[(1S,2S)-2-[(2-diphenylphosphanylbenzoyl)amino]cyclohexyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-diphenylphosphino-N-[(1S,2S)-2-[[(2-diphenylphosphinophenyl)-oxomethyl]amino]cyclohexyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-diphenylphosphanyl-<I>N</I>-[(1<I>S</I>,2<I>S</I>)-2-[(2-diphenylphosphanylbenzoyl)amino]cyclohexyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-diphenylphosphanyl-N-[(1S,2S)-2-[(2-diphenylphosphanylbenzoyl)amino]cyclohexyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-diphenylphosphanyl-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)carbonylamino]cyclohexyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-diphenylphosphino-N-[(1S,2S)-2-[(2-diphenylphosphinobenzoyl)amino]cyclohexyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AXMSEDAJMGFTLR-ZAQUEYBZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 690.25650252 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H40N2O2P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 690.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(C(C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC[C@@H]([C@H](C1)NC(=O)C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 690.25650252 50 2 2 0 0 0 0 0 1 3