58918855 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 15 15 9 9 9 9 8 8 8 8 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 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 1 1 2 2 2 2 3 4 5 6 7 8 9 10 11 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 24 24 25 25 25 26 26 27 27 29 30 31 31 31 34 34 35 35 36 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 8 9 12 28 10 11 14 33 28 28 33 33 23 38 39 41 42 32 18 23 53 20 60 61 32 40 64 19 21 47 26 27 22 23 48 32 49 50 24 51 52 34 35 28 29 30 29 54 30 55 56 57 33 36 37 36 58 37 59 62 63 43 65 66 44 67 68 69 70 71 45 72 73 46 74 75 76 77 78 79 80 81 82 83 84 85 86 87 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 18 15 19 21 47 3 1 20 16 22 23 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 77 78 79 80 81 82 83 84 85 86 87 9.7942 3.732 10.7942 8.7942 5.0981 4.0981 9.7942 9.7942 10.7942 2.866 4.232 8.7942 11.5263 3.232 8.9282 7.1962 12.3923 9.7942 9.7942 8.0622 10.6603 8.0622 8.9282 7.1962 9.7942 8.9282 10.6603 9.7942 8.9282 10.6603 5.4641 11.5263 4.5981 7.1962 6.3301 6.3301 5.4641 10.6603 11.2942 13.2583 2.866 3.732 10.6603 12.2942 2 4.232 9.2573 8.0622 10.2617 11.0588 8.2742 8.6728 8.3913 8.3913 11.1972 8.3913 11.1972 7.7331 6.3301 7.1962 6.6592 6.3301 4.9272 12.3923 10.8723 11.2708 11.4019 10.7116 13.5683 13.7953 12.9483 3.0781 3.4766 3.2571 3.2571 11.2803 10.6603 10.0403 12.2942 12.9142 12.2942 1.69 1.4631 2.31 3.6951 4.542 4.769 5.299 -5.201 4.299 4.299 -5.567 -3.8349 -1.701 6.299 5.299 -5.701 -6.067 5.299 1.299 -4.3349 -0.201 -1.201 -0.201 0.299 1.299 -1.701 -0.201 -2.701 -1.201 -3.201 3.299 1.799 1.799 4.299 2.799 2.799 -4.201 0.299 -4.701 -4.201 -2.701 -4.701 -3.201 6.799 6.1651 0.299 -6.701 -6.933 7.799 6.1651 -7.201 -7.799 0.609 -1.081 -0.6759 -0.6759 -3.2836 -2.5933 0.109 1.489 1.489 3.109 3.109 -4.511 -2.081 -0.581 -1.511 -5.321 -2.891 -0.821 6.2164 6.9067 6.7756 6.3771 -0.2379 0.609 0.836 -7.2836 -6.5933 -6.5345 -7.3315 7.799 8.419 7.799 5.5451 6.1651 6.7851 -6.664 -7.511 -7.7379 -8.109 -8.336 -7.489 3 8 8 6 8 8 8 8 8 8 8 8 8 8 18 19 19 20 24 24 25 25 26 27 31 31 34 35 21 26 27 16 34 35 29 30 29 30 36 37 36 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3DC3000000000000000000000000000000000000306000000000000000014000001F08100020000C28E19816320082C0011088422152108082000020000008888188048808603A80D1119420086096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-(methylamino)-3-oxo-propyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-(methylamino)-3-oxopropyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-<I>N</I>-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-(methylamino)-3-oxopropyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-(methylamino)-3-oxopropyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]phenyl]-N-[1-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]phenyl]-3-(methylamino)-3-oxidanylidene-propyl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-keto-3-(methylamino)propyl]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H41F4N3O8P2/c1-6-41-45(39,42-7-2)28(30,31)22-14-10-20(11-15-22)18-24(34)27(38)36-25(19-26(37)35-5)21-12-16-23(17-13-21)29(32,33)46(40,43-8-3)44-9-4/h10-17,24-25H,6-9,18-19,34H2,1-5H3,(H,35,37)(H,36,38)/t24-,25?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XJLZTQIFXGVLTH-SKCDSABHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 697.23050192 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H41F4N3O8P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 697.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOP(=O)(C(C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)NC)C2=CC=C(C=C2)C(F)(F)P(=O)(OCC)OCC)N)(F)F)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOP(=O)(C(C1=CC=C(C=C1)C[C@@H](C(=O)NC(CC(=O)NC)C2=CC=C(C=C2)C(F)(F)P(=O)(OCC)OCC)N)(F)F)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 697.23050192 46 2 1 1 0 0 0 0 1 -1