44142734 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 82 83 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 15 16 16 17 17 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 27 27 29 29 30 30 30 31 31 31 32 32 33 33 35 36 37 37 38 38 38 39 39 40 40 41 41 42 42 43 14 20 28 34 14 16 17 20 21 62 28 29 69 31 34 38 10 11 14 44 12 45 46 13 47 48 13 49 50 51 52 16 18 20 53 54 55 19 56 57 19 58 59 60 61 22 23 24 63 25 64 26 27 26 65 66 28 67 68 32 33 34 35 36 37 70 71 35 72 36 73 74 75 39 40 76 77 78 41 79 42 80 43 81 43 82 83 2 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 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 15 16 18 20 53 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 80 81 82 83 15.8564 14.1244 10.6603 6.3301 16.7224 14.9904 9.7942 5.4641 17.5885 17.693 18.502 18.6711 19.1711 16.7224 15.8564 15.8564 17.5885 16.7224 17.5885 14.9904 14.1244 13.2583 14.1244 12.3923 13.2583 12.3923 11.5263 10.6603 8.9282 7.1962 4.5981 8.9282 8.0622 6.3301 8.0622 7.1962 3.732 5.4641 3.732 2.866 2.866 2 2 17.6209 17.073 17.6282 19.0036 18.192 18.4795 19.2375 19.6727 19.586 15.3195 15.2458 15.6444 17.8005 18.199 17.121 16.3239 18.199 17.8005 15.5273 13.2583 14.6613 13.2583 11.8554 11.1278 11.9248 9.7942 4.9966 4.1996 9.4651 8.0622 8.0622 6.6592 4.8441 5.4641 6.0841 4.269 2.866 2.866 1.4631 1.4631 -3.1488 -0.1488 2.8512 4.3512 -1.6488 1.3512 1.3512 2.8512 -3.1488 -4.1433 -2.742 -4.3512 -3.4852 -2.6488 -0.1488 -1.1488 -1.1488 0.3512 -0.1488 0.3512 1.8512 1.3512 2.8512 1.8512 3.3512 2.8512 1.3512 1.8512 1.8512 2.8512 3.3512 2.8512 1.3512 3.3512 3.3512 1.8512 2.8512 1.8512 1.8512 3.3512 1.3512 2.8512 1.8512 -2.5296 -4.1433 -4.7599 -2.3776 -2.2051 -4.9409 -4.6034 -3.8496 -3.0244 -0.4588 -1.0411 -1.7314 -1.7314 -1.0411 0.8262 0.8262 -0.2564 0.4338 1.6612 0.7312 3.1612 3.9712 3.1612 0.8763 0.8763 0.7312 3.8262 3.8262 3.1612 0.7312 3.9712 1.5412 1.8512 1.2312 1.8512 1.5412 3.9712 0.7312 3.1612 1.5412 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 21 21 22 23 24 25 29 29 30 30 32 33 37 37 39 40 41 42 20 22 23 24 25 26 26 32 33 35 36 35 36 39 40 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 952 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001800000003C60C1000000000000015000001E00100000000D08C1980432C083C000008802255250008200002502000888010864C808203AC0D591842108609600C8C9871889809E08000040000000001000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-[4-[benzyl(methyl)carbamoyl]anilino]-2-oxo-ethyl]phenyl]-1-(cyclopentanecarbonyl)piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[cyclopentyl(oxo)methyl]-N-[3-[2-[4-[[methyl-(phenylmethyl)amino]-oxomethyl]anilino]-2-oxoethyl]phenyl]-3-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[2-[4-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(cyclopentanecarbonyl)piperidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-[4-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(cyclopentanecarbonyl)piperidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-cyclopentylcarbonyl-N-[3-[2-[[4-[methyl-(phenylmethyl)carbamoyl]phenyl]amino]-2-oxidanylidene-ethyl]phenyl]piperidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-[4-[benzyl(methyl)carbamoyl]anilino]-2-keto-ethyl]phenyl]-1-(cyclopentanecarbonyl)nipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H40N4O4/c1-38(23-25-9-3-2-4-10-25)34(42)28-16-18-30(19-17-28)36-32(40)22-26-11-7-15-31(21-26)37-33(41)29-14-8-20-39(24-29)35(43)27-12-5-6-13-27/h2-4,7,9-11,15-19,21,27,29H,5-6,8,12-14,20,22-24H2,1H3,(H,36,40)(H,37,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CLLPLFVBMVPYQM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.30495577 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H40N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC(=CC=C3)NC(=O)C4CCCN(C4)C(=O)C5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC(=CC=C3)NC(=O)C4CCCN(C4)C(=O)C5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.30495577 43 1 0 1 0 0 0 0 1 -1