67579200 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 15 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 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 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 21 23 23 23 24 24 24 26 26 26 27 27 27 28 28 29 29 30 30 31 32 32 33 34 35 35 35 5 6 7 32 22 25 31 74 75 20 22 55 21 25 59 24 31 66 12 13 16 36 14 37 38 15 39 40 17 41 42 17 43 44 18 45 46 47 48 19 49 50 20 51 52 53 54 22 23 56 27 57 58 25 26 60 28 61 62 63 64 65 29 30 33 67 34 68 35 33 34 69 70 71 72 73 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 21 9 22 23 56 3 1 24 10 25 26 60 3 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 5.4641 7.1962 3.732 2.866 5.4641 6.4641 4.4641 6.3301 5.4641 3.732 8.9282 9.7942 8.9282 10.6603 9.7942 8.0622 10.6603 8.0622 7.1962 7.1962 5.4641 6.3301 4.5981 4.5981 4.5981 5.4641 4.5981 5.4641 4.5981 6.3301 2.866 5.4641 4.5981 6.3301 2 8.9282 10.1928 9.3957 8.3176 8.7162 11.2708 10.8723 9.3957 10.1928 7.4516 7.8501 10.8723 11.2708 8.6728 8.2742 6.5856 6.9841 7.8067 7.4082 5.7932 6.001 4.386 3.9875 6.001 4.5981 5.6762 6.0747 3.9781 4.5981 5.2181 3.732 4.0611 6.8671 4.0611 6.8671 2.31 1.4631 1.69 6.001 6.7741 6.095 -0.905 0.095 0.595 7.095 6.095 6.095 -2.405 0.095 2.095 -5.905 -5.405 -6.905 -5.905 -7.405 -5.405 -6.905 -4.405 -3.905 -2.905 -0.905 -1.405 -1.405 1.595 0.595 2.095 -2.405 3.095 3.595 3.595 1.595 5.095 4.595 4.595 2.095 -5.285 -4.93 -4.93 -6.7973 -7.4876 -6.0127 -5.3224 -7.88 -7.88 -5.2973 -5.9876 -7.4876 -6.7973 -4.5127 -3.8224 -3.7973 -4.4876 -3.0127 -2.3224 -2.715 -0.595 -0.8224 -1.5127 0.405 2.215 1.5124 2.2027 -2.405 -3.025 -2.405 2.715 3.285 3.285 4.905 4.905 2.6319 2.405 1.5581 7.405 6.6319 3 3 8 8 8 8 8 8 21 24 28 28 29 30 32 32 23 26 29 30 33 34 33 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3802000000000000000000000000000000000000306000000000000000010000001E08100820000D28C19804320082C000108842215210800200002000000888818800880860328091319420002096008888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-acetamido-3-[1-(4-cyclohexylbutylcarbamoyl)propylamino]-3-oxo-propyl]phenyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-acetamido-3-[1-(4-cyclohexylbutylcarbamoyl)propylamino]-3-keto-propyl]phenyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H40N3O6P/c1-3-22(24(30)26-16-8-7-11-19-9-5-4-6-10-19)28-25(31)23(27-18(2)29)17-20-12-14-21(15-13-20)35(32,33)34/h12-15,19,22-23H,3-11,16-17H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)(H2,32,33,34) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YGRJTUDKHQKJLT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.26547300 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H40N3O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C(=O)NCCCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)P(=O)(O)O)NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C(=O)NCCCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)P(=O)(O)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.26547300 35 2 0 2 0 0 0 0 1 -1