44201168 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 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 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 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 29 29 30 30 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 39 39 39 40 40 40 42 42 43 43 44 44 45 45 46 46 47 48 48 49 49 50 50 51 51 52 13 14 16 20 27 42 43 31 41 15 20 62 21 27 73 25 31 77 30 41 87 36 39 40 14 16 17 53 54 16 18 55 56 57 58 19 59 60 22 23 61 21 24 63 64 65 66 67 68 69 29 71 72 26 27 70 28 74 75 33 34 76 37 38 31 32 78 35 79 80 81 82 83 84 85 86 44 88 89 41 90 91 45 92 46 93 42 94 95 43 96 97 98 99 100 101 48 49 47 102 47 103 104 50 105 51 106 52 107 52 108 109 1 1 2 2 2 1 1 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 2 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 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 13 1 14 16 17 1 1 15 8 18 16 55 2 1 21 9 24 20 63 2 1 25 10 26 27 70 1 1 30 11 32 31 78 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 4.4641 6.3301 6.3301 7.1962 10.6603 9.7942 8.9282 4.5981 6.3301 8.0622 9.7942 10.6603 5.4641 4.9641 4.5981 5.4641 6.3301 3.732 2.866 5.4641 5.4641 2 2.866 4.5981 8.0622 8.9282 7.1962 8.9282 4.5981 8.9282 8.9282 8.0622 9.7942 8.0622 8.0622 10.6603 3.732 5.4641 9.7942 11.5263 9.7942 9.7942 11.5263 7.1962 3.732 5.4641 4.5981 6.3301 7.1962 5.4641 6.3301 5.4641 5.439 4.4892 5.135 6.6401 6.8671 6.0201 4.1306 3.3335 2.866 4.0611 5.4641 2.31 1.4631 1.69 2.246 2.866 3.486 7.5252 4.386 3.9875 6.3301 9.1403 9.5388 9.4651 7.5252 9.4651 7.8501 7.4516 10.1042 10.3312 9.4842 8.3722 7.5252 7.7522 10.3312 8.2742 8.6728 11.2708 10.8723 3.1951 6.001 9.5822 9.1836 12.1369 11.7383 9.1836 9.5822 11.7383 12.1369 3.1951 6.001 4.5981 6.3301 7.7331 4.9272 6.3301 4.9272 5.567 4.067 3.067 2.567 -6.433 0.067 -3.433 3.067 1.067 0.067 -1.933 -4.433 5.567 6.433 4.067 4.567 6.067 4.567 4.067 2.567 1.567 4.567 3.067 1.067 1.067 1.567 1.567 2.567 0.067 -1.433 -0.433 -1.933 3.067 3.067 -2.933 -3.433 -0.433 -0.433 -4.933 -4.933 -2.933 -5.933 -5.933 -3.433 -1.433 -1.433 -1.933 -2.933 -4.433 -3.433 -4.933 -4.433 6.8315 6.8315 3.757 5.53 6.377 6.6039 5.0419 5.0419 4.687 2.757 0.947 5.1039 4.877 4.03 3.067 2.447 3.067 0.757 1.6496 0.9593 0.447 0.9844 1.6746 2.257 -0.243 -1.123 -1.3504 -2.0407 2.53 3.377 3.6039 3.6039 3.377 2.53 -1.623 -3.5156 -2.8253 -3.5407 -2.8504 -0.123 -0.123 -4.3504 -5.0407 -5.0407 -4.3504 -5.8254 -6.5156 -6.5156 -5.8254 -1.743 -1.743 -2.553 -2.313 -4.743 -3.123 -5.553 -4.743 6 5 5 6 8 8 5 8 8 8 8 8 8 8 8 8 8 13 15 21 25 29 29 30 37 38 44 44 45 46 48 49 50 51 17 8 9 10 37 38 11 45 46 48 49 47 47 50 51 52 52 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1180 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 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000012000000000000003C6080000000000000014000001E00100000000D6CE19806320083C004008802A1521002020000200000088881C800880A603680913597200026B600988807B8C8F08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-1-benzyl-2-[[(1S)-3-methyl-1-[(2S)-2-methyloxirane-2-carbonyl]butyl]amino]-2-oxo-ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyl-2-oxiranyl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-1-oxo-4-phenylbutyl]amino]pentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-4-methyl-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-4-methyl-1-[(2<I>S</I>)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2<I>S</I>)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-2-[[(2S)-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-1-benzyl-2-keto-2-[[(1S)-3-methyl-1-[(2S)-2-methyloxirane-2-carbonyl]butyl]amino]ethyl]-4-methyl-2-[[(2S)-2-[(2-morpholinoacetyl)amino]-4-phenyl-butanoyl]amino]valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BLMPQMFVWMYDKT-IKKRJENISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 719.42579917 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H57N5O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 719.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)C1(CO1)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCC3=CC=CC=C3)NC(=O)CN4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)[C@@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 159 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 719.42579917 52 5 5 0 0 0 0 0 1 -1