56670965 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 8 8 8 8 8 7 7 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 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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 17 19 19 19 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 16 20 21 18 20 22 11 12 16 13 14 18 15 22 52 18 23 53 27 30 13 39 40 14 41 42 43 44 45 46 16 17 47 19 48 49 20 50 51 24 25 26 27 28 54 55 56 57 58 59 60 61 62 63 64 29 65 66 67 31 68 32 33 32 69 70 34 35 36 71 37 72 38 73 38 74 75 2 1 1 2 2 2 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 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 2 1 1 2 1 1 1 2 1 2 1 1 1 1 15 8 16 17 47 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 8.0622 10.6603 4.5981 8.9282 10.6603 7.1962 5.4641 9.7942 3.732 12.3923 7.1962 6.3301 6.3301 5.4641 8.9282 8.0622 8.9282 4.5981 9.7942 9.7942 10.6603 10.6603 2.866 10.6603 11.6603 9.6602 11.5263 2 11.5263 13.2583 12.3923 13.2583 14.1244 14.1244 14.9904 14.9904 15.8564 15.8564 7.4082 7.8067 6.7287 5.9316 5.9316 6.7287 5.252 4.8535 9.4651 8.3176 8.7162 10.4048 10.0063 9.7942 3.732 2.4675 3.2646 10.0403 10.6603 11.2803 11.6603 12.2803 11.6603 9.6602 9.0402 9.6602 2.31 1.4631 1.69 10.9893 12.3923 13.7953 13.5874 14.9904 14.9904 16.3933 16.3933 3 -1.5 -1 -1.5 0.5 1.5 0.5 2 0.5 1.5 0.5 2 -0 1.5 1.5 2 0.5 0 -0 -1 -2.5 1.5 0 -3.5 -2.5 -2.5 2 0.5 3 2 3.5 3 1.5 0.5 2 0 1.5 0.5 -0.0826 0.6077 2.475 2.475 -0.4749 -0.4749 2.0826 1.3923 1.19 0.6077 -0.0826 -0.1077 0.5826 2.62 1.12 -0.4749 -0.4749 -3.5 -4.12 -3.5 -3.12 -2.5 -1.88 -1.88 -2.5 -3.12 1.0369 0.81 -0.0369 3.31 4.12 3.31 0.19 2.62 -0.62 1.81 0.19 8 8 3 8 8 8 8 8 8 8 8 8 8 10 10 15 27 29 30 31 33 33 34 35 36 37 27 30 17 29 31 32 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 815 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000000000000000000000000000000000000003C588000000000000001C000001E00100000000C6CC19E04338893C81400A80325F25C008280202702200898A1B864D88860F2C095B19621086C9602C8C987BC9FC28E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 5-[4-(ethylcarbamoyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[4-(ethylcarbamoyl)-1-piperazinyl]-5-oxo-4-[[oxo-(6-phenyl-2-pyridinyl)methyl]amino]pentanoic acid tert-butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl 5-[4-(ethylcarbamoyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 5-[4-(ethylcarbamoyl)piperazin-1-yl]-5-oxo-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 5-[4-(ethylcarbamoyl)piperazin-1-yl]-5-oxidanylidene-4-[(6-phenylpyridin-2-yl)carbonylamino]pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[4-(ethylcarbamoyl)piperazino]-5-keto-4-[(6-phenylpicolinoyl)amino]valeric acid tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H37N5O5/c1-5-29-27(37)33-18-16-32(17-19-33)26(36)23(14-15-24(34)38-28(2,3)4)31-25(35)22-13-9-12-21(30-22)20-10-7-6-8-11-20/h6-13,23H,5,14-19H2,1-4H3,(H,29,37)(H,31,35) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GOJNJYIZSFVVBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.27946930 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H37N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=O)N1CCN(CC1)C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C2=CC=CC(=N2)C3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=O)N1CCN(CC1)C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C2=CC=CC(=N2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.27946930 38 1 0 1 0 0 0 0 1 -1