70631663 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 9 9 9 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 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 2 3 4 4 5 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 25 25 25 26 26 27 27 28 28 29 29 30 30 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 40 40 21 32 20 21 24 31 33 41 77 41 16 20 46 19 24 55 22 61 62 15 16 42 43 17 18 44 21 45 47 48 49 50 51 52 20 25 53 23 24 54 26 56 57 58 59 60 27 28 29 63 30 64 31 65 31 66 67 68 69 34 70 71 35 36 37 72 38 73 39 74 39 75 76 41 1 1 1 1 1 2 2 2 1 1 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 16 11 14 21 45 1 1 19 12 20 25 53 1 1 22 13 23 24 54 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 77 11.2341 10.8681 12.2341 6.5991 5.7331 4.8671 2.269 2.269 13.4662 12.6002 4.8671 4.001 4.001 6.5991 7.4651 5.7331 8.3312 7.4651 4.001 4.8671 5.7331 3.135 2.269 3.135 3.135 2.269 3.135 1.403 3.135 1.403 2.269 6.5991 1.403 1.403 2.269 0.5369 2.269 0.5369 1.403 11.7341 12.6002 6.2006 6.9976 8.0021 5.1962 4.3301 8.0212 8.8681 8.6412 8.0851 7.4651 6.8451 3.4641 3.672 4.538 2.0569 1.6584 3.445 2.5981 2.825 4.538 4.001 3.672 0.866 3.672 0.866 7.2191 6.5991 5.9791 1.1909 0.7924 2.8059 0 2.8059 0 1.403 14.0031 8.669 7.303 6.937 14.62 11.12 14.62 10.12 4.12 7.803 9.303 12.62 10.12 8.12 12.62 13.12 13.12 12.62 14.12 11.12 11.62 14.12 8.62 8.12 9.62 11.62 7.12 6.62 6.62 5.62 5.62 5.12 15.62 3.62 2.62 2.12 2.12 1.12 1.12 0.62 7.803 8.303 12.1451 12.1451 13.43 13.43 12.93 12.0831 12.31 13.1569 14.12 14.74 14.12 10.81 8.93 9.81 8.7026 8.0123 12.1569 11.93 11.0831 8.43 7.5 6.93 6.93 5.31 5.31 15.62 16.24 15.62 4.2026 3.5123 2.43 2.43 0.81 0.81 0 8.113 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 16 19 22 26 26 27 28 29 30 34 34 35 36 37 38 11 12 13 27 28 29 30 31 31 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3980000000000000000000000000000000000000306000000000000000014000001F00100800000D2CE19816320E82C00600880221D218000208002020000888818E08880E663284B13B973820A4D61198A80798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-benzyloxyphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R)-2-[[(2S)-2-amino-1-oxo-3-(4-phenylmethoxyphenyl)propyl]amino]-1-oxopropyl]amino]-4-methylpentanoic acid methyl ester;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2<I>S</I>)-2-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-benzoxyphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-valeric acid methyl ester;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H35N3O5.C2HF3O2/c1-17(2)14-23(26(32)33-4)29-24(30)18(3)28-25(31)22(27)15-19-10-12-21(13-11-19)34-16-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h5-13,17-18,22-23H,14-16,27H2,1-4H3,(H,28,31)(H,29,30);(H,6,7)/t18-,22+,23+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UBPAZSUKVLTGQD-WQIMRKGFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.25053498 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H36F3N3O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)OC)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)N.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)N.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 157 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.25053498 41 3 3 0 0 0 0 0 2 -1