11542188 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 8 8 8 8 8 8 8 7 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 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 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 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 38 39 39 39 40 41 41 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 48 48 48 49 49 50 50 51 15 31 21 35 20 25 28 36 103 40 13 17 20 19 28 30 25 34 81 29 40 90 41 48 104 14 15 52 16 53 54 18 55 17 56 57 58 59 24 25 60 21 23 61 22 22 62 63 64 26 27 65 66 67 68 32 69 70 71 72 73 29 33 74 75 76 77 78 79 80 82 83 84 37 38 85 36 39 86 87 88 89 42 91 92 93 94 95 96 97 98 99 100 41 43 101 46 47 44 45 102 105 106 107 108 109 110 49 111 50 112 113 114 115 51 116 51 117 118 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 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 13 8 14 15 52 1 1 15 1 13 18 55 1 1 18 15 24 25 60 1 1 19 9 23 21 61 2 1 21 2 19 22 62 1 1 23 19 27 26 65 2 1 29 11 33 28 74 2 1 34 10 36 39 86 1 1 36 6 42 34 91 2 1 41 12 43 40 101 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 6.3301 9.1263 7.4321 5.4641 11.1478 2 14.2089 6.2731 10.6126 3.732 13.0499 15.6952 5.4641 4.6551 5.4641 4.9641 5.9641 4.5981 9.6615 7.2242 8.9184 7.9673 9.4536 3.732 4.5981 10.1968 8.5026 11.3557 12.3068 10.8205 6.3301 9.9888 12.5147 3.732 10.0773 2.866 13.4657 11.7715 4.5981 14.001 14.7441 2.866 14.5362 15.2794 13.5852 2 3.732 16.4383 2 3.732 2.866 6.2215 4.0887 4.3451 5.4641 5.0289 4.3576 6.5706 5.8993 4.5981 10.1223 9.508 8.2584 7.4788 9.3247 4.042 3.1951 3.422 10.5253 10.7716 8.6941 7.9129 8.311 12.1779 10.214 10.9494 11.4269 5.7101 6.3301 6.9501 3.1951 10.5953 9.8599 9.3824 11.925 4.269 9.8858 10.667 10.2689 12.921 2.866 13.2742 14.0554 13.6573 11.3567 11.3108 12.1864 4.2881 5.135 4.9081 15.2049 14.4073 2 15.8241 15.6942 15.7401 14.8645 13.7767 12.9955 13.3936 1.4631 4.269 16.8532 16.8991 16.0235 1.4631 4.269 2.866 0.2322 1.3929 1.0328 -1.2678 4.3785 -2.2678 2.4733 2.32 2.7312 -1.2678 3.7604 3.8115 1.7322 2.32 0.7322 3.271 3.271 0.2322 3.0402 2.0109 2.3711 2.6801 4.0183 0.7322 -0.7678 4.6875 4.3274 3.4003 3.0913 1.753 -0.7678 5.6656 2.1132 -2.2678 1.0839 -2.7678 1.8041 1.444 -2.7678 3.4514 4.1205 -3.7678 5.0987 5.7678 5.4077 -4.2678 -4.2678 4.4806 -5.2678 -5.2678 -5.7678 1.3463 2.5722 1.783 0.1122 3.8876 3.3999 3.3999 3.8876 0.8522 3.4551 2.1795 3.2275 3.0618 4.6248 1.2691 1.0422 0.1952 4.1617 4.9197 4.917 4.519 3.7377 3.6977 1.6241 1.1466 1.8819 -0.7678 -1.3878 -0.7678 -0.9578 5.7945 6.2721 5.5367 2.3047 -1.9578 0.4942 0.8923 1.6736 4.3669 -2.1478 1.2145 1.6125 2.3938 1.9048 1.0292 0.9833 -3.3048 -3.0778 -2.2309 4.5354 5.7051 -1.6478 3.2051 5.3071 6.1827 6.2286 5.9974 5.5993 4.8181 -3.9578 -3.9578 4.0199 4.8955 4.9414 -5.5778 -5.5778 -6.3878 5 6 6 6 6 5 5 6 6 6 8 8 8 8 8 8 13 15 18 19 21 23 29 34 36 41 42 42 46 47 49 50 52 1 24 9 2 27 11 10 6 12 46 47 49 50 51 51 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000000000000000000000000160000000300000000000000000010000001E00100800000D3CE19806320083C006008802215210000200002000000888818808880A763680913195700026F6019898079CD8E28E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]-3-methyl-2-(methylamino)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-[[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-3-[[(1<I>S</I>,2<I>R</I>)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1S,2R)-1-oxidanyl-1-phenyl-propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]-3-methyl-2-(methylamino)butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-N-[(1S)-1-[[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidino]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-methyl-carbamoyl]-2-methyl-propyl]-3-methyl-2-(methylamino)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DASWEROEPLKSEI-UIJRFTGLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 717.50404949 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C39H67N5O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 718.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 150 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 717.50404949 51 10 10 0 0 0 0 0 1 -1