133304 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 16 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 2 3 4 5 6 7 7 8 9 9 10 11 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 44 44 45 45 45 47 47 48 48 50 51 51 52 52 53 53 54 54 55 55 56 56 56 57 58 59 59 43 56 29 96 34 35 36 38 44 99 40 46 104 46 49 111 49 50 58 24 34 72 25 38 75 27 36 77 26 40 78 30 35 79 37 50 95 47 100 101 53 58 112 59 115 116 29 35 60 31 36 61 32 34 62 28 46 63 33 64 65 45 66 38 44 67 41 68 69 43 70 71 39 73 74 40 42 76 47 80 81 49 82 83 48 84 85 86 87 88 89 90 91 92 93 94 51 52 53 54 97 55 98 102 103 57 105 57 106 107 108 109 110 59 113 114 1 1 1 1 2 2 2 2 1 1 2 1 1 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 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 24 15 29 35 60 1 1 25 16 31 36 61 1 1 26 18 32 34 62 1 1 27 17 28 46 63 1 1 29 2 24 45 66 1 1 30 19 44 38 67 2 1 37 20 42 40 76 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 12.0632 6.8671 8.5991 9.4651 6.8671 6.001 8.5991 12.0632 4.269 3.403 2.5369 3.403 12.9292 15.5273 9.4651 6.8671 5.135 10.3312 7.7331 12.0632 7.7331 14.6613 17.2594 8.5991 6.001 10.3312 5.135 6.001 7.7331 7.7331 5.135 11.1972 6.001 9.4651 8.5991 6.001 11.1972 6.8671 6.8671 11.1972 4.269 10.3312 11.1972 8.5991 7.7331 4.269 6.8671 10.3312 3.403 12.9292 11.1972 9.4651 13.7953 11.1972 9.4651 12.0632 10.3312 15.5273 16.3933 8.5991 6.538 10.8681 5.672 6.2131 6.6116 7.7331 8.27 4.7365 5.5335 11.4092 11.8078 10.0021 5.789 5.3905 7.404 11.1972 4.5981 9.7942 7.1962 7.0791 7.4776 4.6675 3.8705 10.1191 9.7206 10.9851 10.5866 8.8112 9.2097 7.1131 7.7331 8.3531 6.655 6.2565 12.0632 6.3301 11.7341 8.9282 9.136 7.7331 8.27 13.3967 14.1938 3.732 11.7341 8.9282 12.6832 12.0632 11.4432 10.3312 2 14.6613 16.7919 15.9948 17.7963 17.2594 -1.56 -1.56 -3.56 -0.06 4.44 0.94 2.44 -4.56 6.94 5.44 2.94 1.44 -5.06 -7.56 -2.06 2.44 4.44 -4.56 -0.06 -6.56 8.94 -6.06 -6.56 -1.56 2.94 -3.56 5.44 5.94 -2.06 0.94 2.44 -3.06 6.94 -3.06 -0.56 3.94 -6.06 1.44 7.44 -5.06 2.94 -6.56 -2.06 1.44 -3.06 5.94 8.44 -7.56 2.44 -6.06 -8.06 -8.06 -6.56 -9.06 -9.06 -0.56 -9.56 -6.56 -6.06 -2.18 3.25 -3.87 5.13 5.3574 6.0477 -1.44 0.63 1.965 1.965 -3.6426 -2.9523 -1.75 7.5226 6.8323 2.75 -6.68 4.13 -4.87 -0.37 6.8574 7.5477 3.415 3.415 -5.9774 -6.6677 -1.4774 -2.1677 0.8574 1.5477 -3.06 -3.68 -3.06 9.0226 8.3323 -7.18 -1.87 -7.75 -7.75 2.75 9.56 8.63 -7.035 -7.035 7.25 -9.37 -9.37 -0.56 0.06 -0.56 -10.18 2.63 -5.44 -5.585 -5.585 -6.25 -7.18 5 5 6 6 5 6 5 8 8 8 8 8 8 24 25 26 27 29 30 37 48 48 51 52 54 55 15 16 18 17 2 19 20 51 52 54 55 57 57 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00400000000000000000000000000000000000300000000000000000010000001E04100800000C3CE5D806B20882C00208880221D218000200002000100888818800880A7036A0913194600026B600988807BCDF828E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]hexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[2-(2-azanylethanoylamino)ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-(glycylamino)acetyl]amino]-3-phenyl-propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]butanoyl]amino]hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H57N9O13S/c1-20(47)30(35(56)44-26(19-46)34(55)41-22(11-12-29(50)51)31(52)43-24(36(57)58)10-6-7-14-37)45-32(53)23(13-15-59-2)42-33(54)25(16-21-8-4-3-5-9-21)40-28(49)18-39-27(48)17-38/h3-5,8-9,20,22-26,30,46-47H,6-7,10-19,37-38H2,1-2H3,(H,39,48)(H,40,49)(H,41,55)(H,42,54)(H,43,52)(H,44,56)(H,45,53)(H,50,51)(H,57,58)/t20-,22+,23+,24+,25+,26+,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BSXRSZNOGAFXQD-PAVUUCRMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 855.37965408 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H57N9O13S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 856.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CN)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 396 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 855.37965408 59 7 7 0 0 0 0 0 1 -1