69649875 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 16 8 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 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 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 28 28 28 29 29 30 30 32 32 33 33 34 34 34 35 35 36 36 37 7 8 29 34 15 22 20 24 26 31 74 31 13 20 45 16 24 53 26 27 63 14 15 38 17 19 39 40 41 18 20 42 23 43 44 21 46 47 48 49 50 24 51 52 25 26 54 55 56 57 30 58 59 28 31 60 29 61 62 64 65 32 33 35 66 36 67 68 69 70 37 71 37 72 73 2 2 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 2 1 1 1 2 1 1 1 1 2 1 1 1 1 13 10 14 15 38 1 1 14 13 19 17 39 2 1 16 11 18 20 42 1 1 22 2 25 26 54 3 1 27 12 28 31 60 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 2.866 4.5981 8.0622 10.4176 2.866 5.4641 3.366 2.366 6.3301 7.1962 9.0327 4.5981 6.3301 6.3301 5.4641 8.9282 7.1962 9.8418 5.4641 8.0622 10.5109 3.732 7.1962 10.0109 2.866 3.732 4.5981 3.732 3.732 2.866 5.4641 3.732 2 2 3.732 2 2.866 6.8671 5.7932 5.8626 5.0656 8.4082 7.8067 7.4082 7.1962 9.5318 10.3433 5.1541 4.9272 5.7741 10.9257 11.0125 8.572 3.732 6.5762 7.1962 7.8162 2.654 2.2554 5.135 3.1215 3.52 5.135 4.3426 3.9441 4.269 1.4631 2.31 1.4631 1.69 4.269 1.4631 2.866 6.001 3.567 -1.433 -2.433 1.183 0.567 3.067 4.433 2.701 1.567 -0.933 0.0615 0.567 -1.433 -2.433 -0.933 -0.933 -2.933 -1.3398 -2.933 -1.433 -0.5966 -0.933 -3.933 0.2694 -1.433 0.067 1.567 2.067 3.067 -2.433 2.067 -2.933 -2.933 4.067 -3.933 -3.933 -4.433 -1.743 -2.123 -0.4581 -0.4581 -0.5953 -3.0407 -2.3504 -0.313 -1.8767 -1.7042 -2.3961 -3.243 -3.47 -1.0574 -0.2322 0.4764 -1.553 -3.933 -4.553 -3.933 -0.8504 -1.5407 1.257 2.1747 1.4844 0.257 2.9593 3.6496 -2.623 -2.623 4.6039 4.377 3.53 -4.243 -4.243 -5.053 3.377 5 6 5 3 5 8 8 8 8 8 8 13 14 16 22 27 30 30 32 33 35 36 10 19 20 25 12 32 33 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 898 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C00400000000000000000000000000160000000300000000000000000010000001E04100800000D3CE5D806B20882C0060A880221D21872420000200010088881C800880A6032A0913497600024D6019888079CCBA08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid 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-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]pentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[2-[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>S</I>)-5-oxopyrrolidine-2-carbonyl]amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,3S)-3-methyl-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,3S)-2-[[(2S)-5-ketoprolyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H37N3O8S/c1-4-16(2)20(28-23(30)18-10-11-22(29)26-18)15-36-21(14-17-8-6-5-7-9-17)24(31)27-19(25(32)33)12-13-37(3,34)35/h5-9,16,18-21H,4,10-15H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)(H,32,33)/t16-,18-,19-,20+,21?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UVZIWNVXDPTMKI-CMZZOHRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.23013632 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H37N3O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)O)NC(=O)C2CCC(=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](CCS(=O)(=O)C)C(=O)O)NC(=O)[C@@H]2CCC(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 176 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.23013632 37 5 4 1 0 0 0 0 1 -1