71305077 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 8 8 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 19 19 19 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 32 32 35 35 35 37 37 37 38 38 39 39 41 42 42 43 43 44 45 45 45 20 24 29 34 80 33 34 36 82 36 40 41 18 24 50 20 25 59 21 29 62 28 33 69 30 41 75 40 86 87 18 19 46 47 20 48 22 23 49 24 26 51 52 53 54 55 56 57 27 34 58 36 60 61 32 63 64 29 35 65 31 33 66 37 67 68 38 39 70 71 72 40 73 74 42 76 43 77 45 44 78 44 79 81 83 84 85 2 2 2 1 1 2 2 1 1 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 18 11 17 20 48 1 1 21 13 26 24 51 2 1 25 12 27 34 58 1 1 28 14 35 29 65 2 1 30 15 31 33 66 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 78 79 80 81 82 83 84 85 86 87 5.4641 6.3301 7.1962 5.4641 10.6603 4.5981 8.0622 8.9282 7.1962 9.7942 5.4641 3.732 8.0622 8.9282 10.6603 8.0622 3.732 4.5981 3.732 4.5981 7.1962 2.866 4.5981 6.3301 3.732 7.1962 2.866 8.9282 8.0622 9.7942 8.9282 2.866 9.7942 4.5981 9.7942 8.0622 8.9282 3.732 2 8.0622 10.6603 3.732 2 2.866 11.5263 3.1215 3.52 4.5981 3.732 5.4641 7.7331 3.176 2.3291 2.556 4.9081 5.135 4.2881 4.269 3.1951 6.9841 6.5856 8.5991 2.654 2.2554 9.4651 9.7942 8.7162 8.3176 8.3913 10.1042 10.3312 9.4842 9.1403 9.5388 11.1972 4.269 1.4631 4.269 1.4631 6.001 2.866 8.5991 11.2163 12.0632 11.8363 7.5252 8.5991 0.5 1 0.5 -0.5 -0.5 -2 5 3.5 -3.5 -4 2.5 0.5 2 -0.5 -2.5 -5 2.5 2 3.5 1 2.5 4 4 2 -0.5 3.5 -1 0.5 1 -2 -2.5 -2 -1 -1 1 4 -3.5 -2.5 -2.5 -4 -3.5 -3.5 -3.5 -4 -4 2.6077 1.9174 2.62 4.12 3.12 2.81 4.5369 4.31 3.4631 3.4631 4.31 4.5369 -0.19 0.81 4.0826 3.3923 2.31 -0.4174 -1.1077 0.19 -2.62 -1.9174 -2.6077 -0.81 0.4631 1.31 1.5369 -4.0826 -3.3923 -2.19 -2.19 -2.19 -3.81 -3.81 -0.81 -4.62 5.31 -4.5369 -4.31 -3.4631 -5.31 -5.31 6 6 6 6 5 8 8 8 8 8 8 18 21 25 28 30 32 32 38 39 42 43 11 13 12 14 15 38 39 42 43 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBC00000000000000000000000000000000000000300000000000000000010000001E00100800000D28C19804320882C00200880221D218000200002000000888818800880A603A809131946000269600988807BFCBA08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxo-pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-keto-pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H42N6O10/c1-15(2)12-20(27(42)35-22(29(44)45)13-18-8-6-5-7-9-18)34-28(43)21(14-24(38)39)33-25(40)16(3)31-26(41)19(32-17(4)36)10-11-23(30)37/h5-9,15-16,19-22H,10-14H2,1-4H3,(H2,30,37)(H,31,41)(H,32,36)(H,33,40)(H,34,43)(H,35,42)(H,38,39)(H,44,45)/t16-,19-,20-,21-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IXLXMLODZBABBN-XSXWSVAESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.29624156 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H42N6O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 263 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.29624156 45 5 5 0 0 0 0 0 1 -1