70229202 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 8 8 8 8 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 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 18 19 19 19 20 20 21 21 21 22 22 23 24 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 36 36 36 37 37 37 38 38 38 39 39 39 15 20 14 59 14 25 9 16 43 19 23 24 23 31 36 37 73 10 14 40 11 41 42 12 13 17 44 18 45 17 18 21 22 46 47 20 48 49 50 51 52 53 54 25 55 26 56 57 58 27 28 60 29 30 32 61 33 62 34 63 32 64 65 35 66 35 67 68 38 69 70 39 71 72 74 75 76 77 78 79 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 5 10 14 40 1 1 16 5 21 22 25 55 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 76 77 78 79 9.673 12.2711 11.405 13.1371 10.539 7.9409 8.807 2.269 10.539 9.673 9.673 10.539 8.807 11.405 9.673 11.405 10.539 8.807 8.807 8.807 12.2711 11.405 7.9409 7.0749 12.2711 7.0749 12.2711 7.0749 13.1371 11.405 8.807 7.9409 13.1371 11.405 12.2711 3.135 1.403 4.001 0.5369 11.0759 9.4609 9.0624 10.0021 11.0759 8.27 11.0759 8.27 9.019 9.4175 8.5949 8.1964 11.9611 12.808 12.5811 10.8681 7.3849 6.538 6.7649 12.808 6.538 6.538 13.674 10.8681 9.3439 7.9409 13.674 10.8681 12.2711 3.5335 2.7365 1.8015 1.0044 2.269 3.691 4.538 4.311 0.2269 0 0.8469 5.62 10.12 8.62 12.62 11.12 3.62 2.12 8.1925 10.12 9.62 8.62 8.12 8.12 9.62 6.62 11.62 7.12 7.12 4.12 5.12 11.12 12.62 2.62 4.12 13.12 2.12 14.12 1.12 14.62 14.62 1.12 0.62 15.62 15.62 16.12 8.6925 8.6925 8.1925 8.1925 10.43 10.2026 9.5123 11.43 8.43 8.43 6.81 6.81 3.5374 4.2277 5.7026 5.0123 10.5831 10.81 11.6569 12.93 4.6569 4.43 3.5831 9.81 2.43 0.81 14.31 14.31 0.81 0 15.93 15.93 16.74 9.1675 9.1675 9.1675 9.1675 7.5725 7.6556 7.8825 8.7295 8.7295 7.8825 7.6556 8 8 6 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 7 7 9 11 11 12 13 15 15 16 23 26 27 27 28 29 30 31 33 34 23 31 5 12 13 17 18 17 18 22 26 28 29 30 32 33 34 32 35 35 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000000000000000000000000000000000000003C608000000000000001D000001E00100800000C2CE19A063FBE93C81600A802B6F76C0082882935222009D8A1BE6CD88E26F2C4BDBB877928ECD013D8E9E798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethylethanamine;(2S)-2-[(1-methyl-3-oxo-3-phenyl-prop-1-enyl)amino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethylethanamine;(2S)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-ethylethanamine;(2<I>S</I>)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethylethanamine;(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethylethanamine;(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxidanylidene-4-phenyl-but-2-en-2-yl)amino]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 diethylamine;(2S)-2-[(3-keto-1-methyl-3-phenyl-prop-1-enyl)amino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H29N3O4.C4H11N/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26;1-3-5-4-2/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33);5H,3-4H2,1-2H3/t24-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IPHTZOSHNVGORH-JIDHJSLPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.30495577 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H40N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNCC.CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=CC=CC=N3)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNCC.CC(=CC(=O)C1=CC=CC=C1)N[C@@H](CC2=CC=C(C=C2)OCCN(C)C3=CC=CC=N3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.30495577 39 1 1 0 1 0 1 0 2 -1