69649877 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 16 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 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 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 24 24 25 25 25 26 26 26 27 27 28 28 30 30 31 31 32 32 33 34 34 34 35 35 35 30 34 15 21 19 23 29 35 29 10 13 41 12 19 50 23 25 60 11 15 36 16 18 37 13 14 38 39 40 17 42 43 44 45 20 46 47 19 48 49 51 52 53 54 55 56 22 23 57 24 58 59 27 28 26 29 61 30 62 63 31 64 32 65 66 67 33 68 33 69 70 71 72 73 74 75 76 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 10 7 11 15 36 1 1 11 10 18 16 37 2 1 12 8 14 13 38 2 1 21 2 22 23 57 3 1 25 9 26 29 61 1 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 2.866 4.5981 10.4176 2.866 5.4641 6.3301 7.1962 9.0327 4.5981 6.3301 6.3301 8.9282 8.0622 9.8418 5.4641 7.1962 10.5109 5.4641 10.0109 7.1962 3.732 2.866 3.732 2.866 4.5981 3.732 3.732 2 5.4641 3.732 3.732 2 2.866 2.866 6.3301 6.8671 5.7932 8.4082 7.6636 8.4607 7.1962 9.5318 10.3433 5.8626 5.0656 7.8067 7.4082 10.9257 11.0125 8.572 5.1541 4.9272 5.7741 6.5762 7.1962 7.8162 3.732 2.654 2.2554 5.135 5.135 3.1215 3.52 4.269 1.4631 4.3426 3.9441 4.269 1.4631 2.866 3.486 2.866 2.246 6.6401 6.8671 6.0201 3.5 -1.5 1.116 0.5 3 1.5 -1 -0.0055 0.5 -1.5 -2.5 -1 -1.5 -1.4067 -1 -3 -0.6636 -3 0.2024 -4 -1 -1.5 0 -2.5 1.5 2 -3 -3 2 3 -4 -4 -4.5 4.5 3.5 -1.81 -2.19 -0.6623 -1.975 -1.975 -0.38 -1.9437 -1.7712 -0.5251 -0.5251 -3.1077 -2.4174 -1.1243 -0.2992 0.4094 -2.4631 -3.31 -3.5369 -4 -4.62 -4 -1.62 -0.9174 -1.6077 0.19 1.19 2.1077 1.4174 -2.69 -2.69 2.8923 3.5826 -4.31 -4.31 -5.12 4.5 5.12 4.5 2.9631 3.81 4.0369 5 6 5 3 8 8 5 8 8 8 8 10 11 12 21 24 24 25 27 28 31 32 7 18 13 22 27 28 9 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 659 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800400000000000000000000000000160000000300000000000000000010000001E04100000000D3CE5D806B20882C00408880221D21802020000200010088881C800880A6032A0913497200024D6019888079CC9A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxo-2-pyrrolidinyl]methylamino]pentoxy]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2<I>S</I>)-2-[[2-[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>S</I>)-5-oxopyrrolidin-2-yl]methylamino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]methylamino]pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,3S)-2-[[(2S)-5-ketopyrrolidin-2-yl]methylamino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-(methylthio)butyric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H41N3O5S/c1-5-18(2)22(27-16-20-11-12-24(30)28-20)17-34-23(15-19-9-7-6-8-10-19)25(31)29-21(13-14-35-4)26(32)33-3/h6-10,18,20-23,27H,5,11-17H2,1-4H3,(H,28,30)(H,29,31)/t18-,20-,21-,22+,23?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XITRCKPQLQPNEJ-GNCJRNFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.27669259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H41N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)OC)NCC2CCC(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)OC)NC[C@@H]2CCC(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.27669259 35 5 4 1 0 0 0 0 1 -1