69671755 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 18 19 19 20 20 20 21 21 22 23 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 31 32 33 34 35 35 35 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 11 19 17 67 17 24 36 41 42 41 14 15 17 18 21 27 35 36 37 12 14 43 13 44 45 15 46 47 48 49 50 51 18 20 22 24 29 30 23 52 53 22 26 54 31 55 56 25 33 34 28 57 32 58 32 36 33 59 34 60 38 61 62 63 64 65 39 40 66 41 68 69 70 71 72 73 74 75 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 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 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 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 14.0991 16.9881 17.3453 9.5172 6.3301 2.866 3.732 15.6989 8.9282 5.4641 14.4098 13.7419 14.0526 15.3883 15.0311 10.458 16.6774 9.8744 13.1206 11.458 8.9282 9.8744 11.958 10.1851 11.1636 8.0622 8.0622 7.1962 12.8099 12.4528 12.958 7.1962 11.8314 11.4743 5.4641 6.3301 4.5981 13.458 4.5981 6.3301 3.732 2 13.8031 13.3594 13.195 13.4388 14.032 16.0021 15.4088 14.7998 15.5575 11.3504 12.0406 10.067 12.0657 11.3754 8.0622 8.0622 13.224 12.6454 12.8504 13.5406 6.6592 11.6388 11.0602 6.001 17.5948 4.9966 4.1996 13.995 13.768 12.9211 4.2881 4.0611 4.9081 6.0201 6.8671 6.6401 1.69 1.4631 2.31 -0.5941 -3.8581 -2.1633 -0.5136 3.986 2.986 1.486 -2.7014 1.486 2.486 -1.5447 -2.289 -3.2395 -1.7509 -3.4457 1.986 -2.9076 1.1813 -0.3879 1.986 2.486 2.7907 2.852 0.2307 0.0245 2.986 0.986 2.486 0.5626 -1.1322 2.852 1.486 0.7688 -0.926 1.486 2.986 2.986 3.718 0.986 0.986 2.486 2.486 -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 3.606 0.366 1.0241 -1.7215 2.2414 2.64 1.176 1.3581 -1.3875 1.796 -3.986 3.4609 3.4609 3.408 4.255 4.028 1.5229 0.676 0.4491 0.4491 0.676 1.5229 3.0229 2.176 1.949 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 11 16 16 19 19 21 21 25 25 26 27 28 29 30 18 21 27 1 18 22 29 30 22 26 33 34 28 32 32 33 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 950 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 1 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 00000371F07F38000000000000000000000000000001600000003C588000000000005801F000001E00000800000C3CE19E063ECEB30C1E00A803B5F75C0082882037222008D821BE6CD80E26F2C4B5BB873928E4C611D8E987BCCDE0DE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-3-[4-[2-butyl-7-[isopropyl-(2-methoxy-2-oxo-ethyl)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-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]-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-[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]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-[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]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-[(2-methoxy-2-oxidanylidene-ethyl)-propan-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-[isopropyl-(2-keto-2-methoxy-ethyl)carbamoyl]indolizine-3-carbonyl]phenoxy]piperidine-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H39N3O7/c1-5-6-8-23-17-25-18-24(31(38)35(21(2)3)20-28(36)41-4)14-16-34(25)29(23)30(37)22-10-12-26(13-11-22)42-27-9-7-15-33(19-27)32(39)40/h10-14,16-18,21,27H,5-9,15,19-20H2,1-4H3,(H,39,40)/t27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SKLAQLCZUPSWJO-HHHXNRCGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 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)N(CC(=O)OC)C(C)C)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)N(CC(=O)OC)C(C)C)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 2021.05.07 118 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