69671753 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 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 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 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 19 20 20 21 21 21 22 22 23 24 24 24 25 25 25 26 27 27 27 28 29 29 30 30 31 31 31 32 32 32 33 33 34 34 36 37 37 37 38 39 41 41 41 42 42 42 11 22 18 75 18 26 35 40 42 40 14 15 18 19 20 30 17 35 60 12 14 43 13 44 45 15 46 47 48 49 50 51 19 21 23 25 31 32 26 23 28 24 52 53 33 34 54 37 55 56 40 57 58 29 28 35 36 59 38 39 36 61 62 63 64 65 66 67 38 68 39 69 70 41 71 72 73 74 76 77 78 79 80 81 1 1 1 1 2 2 2 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 14 12 43 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 14.9651 17.8541 18.2113 10.3833 7.1962 2.866 3.732 16.565 9.7942 6.3301 15.2758 14.608 14.9186 16.2543 15.8971 11.3241 5.4641 17.5435 10.7404 9.7942 12.3241 13.9866 10.7404 12.8241 4.5981 11.0511 8.0622 8.9282 12.0296 8.9282 4.9641 5.9641 13.676 13.3188 7.1962 8.0622 13.8241 12.6975 12.3403 3.732 14.3241 2 14.6691 14.2254 14.061 14.3048 14.8981 16.8681 16.2749 15.6659 16.4235 12.2164 12.9067 10.9331 12.9317 12.2414 4.9966 4.1996 8.9282 6.3301 8.9282 4.4272 4.6541 5.501 6.501 6.2741 5.4272 14.09 13.5114 7.5252 13.7164 14.4067 12.5048 11.9262 18.4608 14.861 14.6341 13.7871 1.69 1.4631 2.31 -0.5941 -3.8581 -2.1633 -0.5136 3.986 3.486 1.986 -2.7014 1.486 2.486 -1.5447 -2.289 -3.2395 -1.7509 -3.4457 1.986 2.986 -2.9076 1.1813 2.486 1.986 -0.3879 2.7907 2.852 3.486 0.2307 2.486 2.986 0.0245 0.986 2.12 3.852 0.5626 -1.1322 2.986 1.486 2.852 0.7688 -0.926 2.986 3.718 2.986 -1.4168 -1.801 -2.581 -3.3268 -3.8591 -1.6635 -1.1312 -4.021 -3.7733 1.3754 1.7739 3.38 3.4626 3.0641 3.9609 3.9609 3.606 1.866 0.366 2.43 1.583 1.81 3.542 4.389 4.162 1.0241 -1.7215 1.176 2.2414 2.64 1.3581 -1.3875 -3.986 3.408 4.255 4.028 3.5229 2.676 2.449 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 11 16 16 20 20 22 22 27 27 29 29 30 33 34 19 20 30 1 19 23 23 28 33 34 28 36 38 39 36 38 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 964 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001600000003C588000000000005801F000001E00100800000C9CE19E063ECEB3CC1E00A803B5F75C0082882037222008D821BE6CD80E26FAC4B5BB873928E6D611D8E987BCCDE0DE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-3-[4-[2-butyl-7-[(3-methoxy-1,1-dimethyl-3-oxo-propyl)carbamoyl]indolizine-3-carbonyl]phenoxy]piperidine-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-3-[4-[[2-butyl-7-[[(4-methoxy-2-methyl-4-oxobutan-2-yl)amino]-oxomethyl]-3-indolizinyl]-oxomethyl]phenoxy]-1-piperidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>)-3-[4-[2-butyl-7-[(4-methoxy-2-methyl-4-oxobutan-2-yl)carbamoyl]indolizine-3-carbonyl]phenoxy]piperidine-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-3-[4-[2-butyl-7-[(4-methoxy-2-methyl-4-oxobutan-2-yl)carbamoyl]indolizine-3-carbonyl]phenoxy]piperidine-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-3-[4-[2-butyl-7-[(4-methoxy-2-methyl-4-oxidanylidene-butan-2-yl)carbamoyl]indolizin-3-yl]carbonylphenoxy]piperidine-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-3-[4-[2-butyl-7-[(3-keto-3-methoxy-1,1-dimethyl-propyl)carbamoyl]indolizine-3-carbonyl]phenoxy]piperidine-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H39N3O7/c1-5-6-8-22-17-24-18-23(30(38)33-32(2,3)19-27(36)41-4)14-16-35(24)28(22)29(37)21-10-12-25(13-11-21)42-26-9-7-15-34(20-26)31(39)40/h10-14,16-18,26H,5-9,15,19-20H2,1-4H3,(H,33,38)(H,39,40)/t26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BNARBDAPASZYFY-AREMUKBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.27880059 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H39N3O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C(N2C=CC(=CC2=C1)C(=O)NC(C)(C)CC(=O)OC)C(=O)C3=CC=C(C=C3)OC4CCCN(C4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=C(N2C=CC(=CC2=C1)C(=O)NC(C)(C)CC(=O)OC)C(=O)C3=CC=C(C=C3)O[C@@H]4CCCN(C4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.27880059 42 1 1 0 0 0 0 0 1 -1