56926783 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 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 26 26 27 27 27 28 28 28 29 30 30 31 31 32 32 33 33 34 11 18 24 8 13 39 11 14 19 18 20 62 24 27 70 9 11 35 10 12 36 16 37 38 40 41 42 15 43 44 18 21 45 17 46 47 48 49 50 22 51 52 53 54 55 23 24 56 57 58 59 25 60 61 26 63 64 29 65 30 31 28 66 67 29 68 69 71 32 72 33 73 34 74 34 75 76 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 8 4 9 11 35 1 1 9 8 12 10 36 2 1 14 5 18 21 45 1 1 20 6 24 23 56 2 1 25 22 65 29 71 28 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 4.5981 7.1962 6.2113 2.866 5.4641 8.0622 7.1962 3.732 3.732 2.866 4.5981 4.5981 2.866 6.3301 2 2.866 2 7.1962 5.4641 8.0622 5.6874 2.866 8.9282 7.1962 3.732 9.7942 6.3301 5.4641 4.5981 9.7942 10.6603 10.6603 11.5263 11.5263 2.9959 3.732 2.2554 2.654 2.3291 4.9081 5.135 4.2881 3.0781 3.4766 5.7196 1.788 1.3894 3.486 2.866 2.246 1.3894 1.788 6.0841 5.4641 4.8441 8.5991 5.2124 5.2889 6.1624 2.4675 3.2646 8.5991 8.5297 9.3267 3.732 5.9316 6.7287 5.8626 5.0656 7.7331 4.5981 9.2573 10.6603 10.6603 12.0632 12.0632 -0.69 1.81 -1.3636 0.31 0.81 0.31 -2.19 0.81 1.81 2.31 0.31 2.31 -0.69 0.31 -1.19 3.31 -2.19 0.81 1.81 -0.69 -0.4561 -2.69 -1.19 -1.19 -2.19 -0.69 -2.69 -2.19 -2.69 0.31 -1.19 0.81 -0.69 0.31 1.235 2.43 2.4177 1.7274 0.62 1.7731 2.62 2.8469 -1.2726 -0.5823 0.2023 -0.6074 -1.2977 3.31 3.93 3.31 -2.0823 -2.7726 1.81 2.43 1.81 -0.38 -0.0576 -0.9311 -0.8546 -3.165 -3.165 0.62 -1.665 -1.665 -1.57 -3.165 -3.165 -1.715 -1.715 -2.5 -3.31 0.62 -1.81 1.43 -1 0.62 6 6 5 6 8 8 8 8 8 8 8 9 14 20 26 26 30 31 32 33 35 12 21 23 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 675 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000000000000000000000000000000000000000300000000000000000010000001E00100000000D28C19804320083C000008802215210000200002000000888818800880860328091319420002096008888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6R,9S,15E)-3-benzyl-6,7-dimethyl-9-[(1S)-1-methylpropyl]-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6R,9S,15E)-9-[(2S)-butan-2-yl]-6,7-dimethyl-3-(phenylmethyl)-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>,6<I>R</I>,9<I>S</I>,15<I>E</I>)-3-benzyl-9-[(2<I>S</I>)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6R,9S,15E)-9-[(2S)-butan-2-yl]-6,7-dimethyl-3-(phenylmethyl)-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6R,9S,15E)-3-benzyl-6,7-dimethyl-9-[(1S)-1-methylpropyl]-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H42N4O3/c1-5-20(2)24-27(34)31(4)21(3)25(32)30-23(19-22-15-11-10-12-16-22)26(33)29-18-14-9-7-6-8-13-17-28-24/h7,9-12,15-16,20-21,23-24,28H,5-6,8,13-14,17-19H2,1-4H3,(H,29,33)(H,30,32)/b9-7+/t20-,21+,23+,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IBAKCVVTOJIOEN-ZIXQQCMUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.32569121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H42N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)NCCC=CCCCCN1)CC2=CC=CC=C2)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCC/C=C/CCCCN1)CC2=CC=CC=C2)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.32569121 34 4 4 0 1 1 0 0 1 -1