44582412 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 8 9 10 11 12 13 13 14 14 15 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 26 26 27 27 28 28 29 29 29 30 30 30 31 31 31 32 33 33 33 34 34 34 36 36 37 37 37 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 46 47 47 47 48 48 48 49 49 49 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 57 57 58 59 59 60 60 61 61 62 63 64 65 66 67 68 68 69 69 70 71 72 72 73 73 74 74 75 75 76 76 77 78 78 79 32 36 32 54 35 38 45 126 39 50 127 45 46 50 56 58 60 136 61 137 62 63 31 35 42 29 39 44 34 38 49 30 46 52 43 56 118 51 58 125 57 62 134 59 63 135 64 68 65 69 66 70 67 71 32 35 80 36 38 81 33 45 82 83 40 41 84 37 50 85 86 87 47 48 88 43 89 90 91 92 93 94 95 96 97 53 98 99 100 101 51 102 103 104 105 106 107 108 109 110 55 111 112 113 114 115 116 117 119 120 121 122 123 124 57 60 128 59 61 129 130 131 132 133 64 65 66 67 138 139 70 72 71 73 74 75 76 140 78 141 77 142 79 143 77 144 145 79 146 147 1 1 1 1 2 2 1 1 2 1 1 2 2 2 2 2 1 1 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 2 1 2 1 2 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 1 1 1 1 1 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 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 29 18 32 35 80 1 1 30 20 36 38 81 1 1 31 17 33 45 82 1 1 32 1 29 2 83 2 1 34 19 37 50 85 1 1 43 21 53 39 98 2 1 51 22 55 46 111 2 1 57 23 56 60 128 1 1 59 24 58 61 129 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 14.1923 15.9244 14.1923 12.4603 10.5942 16.9244 15.0583 11.4603 11.5942 15.9244 19.6564 8.9962 19.6564 7.2641 22.2545 6.3981 13.1923 15.9244 14.1923 12.4603 18.6564 9.8622 21.3885 7.2641 23.9865 4.666 23.9865 4.666 15.0583 13.3263 12.3263 15.0583 12.3263 14.1923 14.1923 14.1923 13.3263 13.3263 16.9244 11.4603 13.1923 14.0583 17.7904 16.7904 11.4603 11.5942 13.3263 12.4603 15.0583 15.0583 10.7282 12.4603 17.7904 15.9244 10.7282 19.6564 20.5224 8.9962 8.1301 20.5224 8.1301 22.2545 6.3981 23.1205 5.5321 23.1205 5.5321 24.8526 3.8 24.8526 3.8 25.7465 2.9061 25.7465 2.9061 26.6526 26.6526 2 2 15.5953 12.7894 12.3263 14.5214 12.8632 14.7292 14.4044 14.8029 12.7894 11.7703 10.9233 11.1503 13.5023 13.7292 12.8823 13.7483 14.5953 14.3683 17.7904 17.1004 17.3273 16.4804 12.7063 13.3263 13.9463 12.7703 11.9233 12.1503 15.3683 15.5953 14.7483 10.7282 13.0803 12.4603 11.8403 18.4104 17.7904 17.1704 19.1933 15.3044 15.9244 16.5444 11.3482 10.7282 10.1082 9.8622 10.0573 15.5953 20.5224 7.5932 20.7345 21.133 8.3422 8.7407 21.3885 7.2641 19.6564 7.2641 22.5836 6.069 25.7393 2.9132 25.7393 2.9132 27.1883 27.1883 1.4643 1.4643 1.1377 1.1377 4.1377 -1.8623 3.1377 1.6377 -4.3623 1.6377 -1.3623 -2.8623 4.1377 1.1377 1.1377 -1.8623 1.6377 -1.3623 2.6377 3.1377 -1.8623 0.1377 2.6377 -0.3623 3.1377 0.1377 2.6377 -0.3623 4.6377 1.6377 2.6377 -0.3623 3.1377 1.6377 4.1377 -2.8623 3.1377 0.1377 -3.3623 -1.3623 2.6377 4.6377 4.6377 2.1377 3.1377 3.6377 2.6377 -0.3623 -4.3623 -2.8623 -1.3623 -3.3623 0.1377 1.1377 4.1377 0.1377 1.1377 3.1377 2.6377 0.1377 -0.3623 1.6377 -1.3623 2.6377 -0.3623 3.1377 0.1377 4.1377 1.1377 3.1377 0.1377 4.1377 1.1377 2.603 -0.397 4.6723 1.6723 3.1168 4.1585 0.1169 1.1585 2.3277 -0.6723 2.5177 1.9477 3.8277 -2.5523 -0.4449 0.2453 -3.6723 5.1746 4.9477 4.1007 4.1007 4.9477 5.1746 1.6007 1.8277 2.6746 2.5177 3.1007 3.9477 4.1746 -4.3623 -4.9823 -4.3623 -2.3254 -2.5523 -3.3993 -1.8993 -1.0523 -0.8254 -0.4823 1.1377 1.7577 1.1377 4.1377 4.7577 4.1377 2.3277 0.1377 -0.4823 0.1377 1.1377 1.7577 1.1377 -0.9823 2.8277 -4.6723 3.2577 -0.6723 1.0551 1.7453 -1.9449 -1.2547 3.7577 0.7577 0.5177 -2.4823 4.4477 1.4477 1.983 -1.017 5.2923 2.2923 2.8048 4.4706 -0.1952 1.4706 8 8 8 8 8 8 8 8 5 5 6 5 6 6 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 25 25 26 26 27 27 28 28 29 30 31 32 34 43 51 57 59 64 65 68 68 69 69 70 71 72 73 74 75 76 78 64 68 65 69 66 70 67 71 18 20 17 1 19 21 22 23 24 66 67 70 72 71 73 74 75 76 78 77 79 77 79 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFC006000000000000000000000000000000000003C7881000000000000B1FE00001E04100800000D28E5D606BEC8B3C81208A80135F75C0082812437123008D8A1B874D80A70FEE0D1B194608866B600F8C8C71000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2R)-3-[(1S,2R)-3-[[(1S)-1-carboxy-2-methyl-propyl]-methyl-amino]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methyl-amino]-1-methylsulfanyl-3-oxo-propyl]sulfanyl-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methyl-amino]propanoyl]-methyl-amino]-3-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2R)-3-[[(1S,2R)-3-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-2-[[(2S)-2-[[(2R)-3-hydroxy-1-oxo-2-[[oxo(2-quinoxalinyl)methyl]amino]propyl]amino]-1-oxopropyl]-methylamino]-1-(methylthio)-3-oxopropyl]thio]-2-[[(2S)-2-[[(2R)-3-hydroxy-1-oxo-2-[[oxo(2-quinoxalinyl)methyl]amino]propyl]amino]-1-oxopropyl]-methylamino]-1-oxopropyl]-methylamino]-3-methylbutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-[[(2<I>R</I>)-3-[(1<I>S</I>,2<I>R</I>)-3-[[(1<I>S</I>)-1-carboxy-2-methylpropyl]-methylamino]-2-[[(2<I>S</I>)-2-[[(2<I>R</I>)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]-1-methylsulfanyl-3-oxopropyl]sulfanyl-2-[[(2<I>S</I>)-2-[[(2<I>R</I>)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]propanoyl]-methylamino]-3-methylbutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2R)-3-[(1S,2R)-3-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]-1-methylsulfanyl-3-oxopropyl]sulfanyl-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]propanoyl]-methylamino]-3-methylbutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-methyl-2-[methyl-[(2R)-3-[(1S,2R)-3-[methyl-[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-[methyl-[(2S)-2-[[(2R)-3-oxidanyl-2-(quinoxalin-2-ylcarbonylamino)propanoyl]amino]propanoyl]amino]-1-methylsulfanyl-3-oxidanylidene-propyl]sulfanyl-2-[methyl-[(2S)-2-[[(2R)-3-oxidanyl-2-(quinoxalin-2-ylcarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2R)-3-[[(1S,2R)-3-[[(1S)-1-carboxy-2-methyl-propyl]-methyl-amino]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methyl-amino]-3-keto-1-(methylthio)propyl]thio]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methyl-amino]propanoyl]-methyl-amino]-3-methyl-butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C51H68N12O14S2/c1-25(2)38(49(74)75)61(8)47(72)37(60(7)45(70)27(5)54-43(68)35(22-64)58-41(66)33-20-52-29-16-12-14-18-31(29)56-33)24-79-51(78-11)40(48(73)62(9)39(26(3)4)50(76)77)63(10)46(71)28(6)55-44(69)36(23-65)59-42(67)34-21-53-30-17-13-15-19-32(30)57-34/h12-21,25-28,35-40,51,64-65H,22-24H2,1-11H3,(H,54,68)(H,55,69)(H,58,66)(H,59,67)(H,74,75)(H,76,77)/t27-,28-,35+,36+,37-,38-,39-,40+,51-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IZAHRQDCJNCMKL-VLNMHYLBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1136.44193724 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C51H68N12O14S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1137.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)O)N(C)C(=O)C(CSC(C(C(=O)N(C)C(C(C)C)C(=O)O)N(C)C(=O)C(C)NC(=O)C(CO)NC(=O)C1=NC2=CC=CC=C2N=C1)SC)N(C)C(=O)C(C)NC(=O)C(CO)NC(=O)C3=NC4=CC=CC=C4N=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)N(C)[C@@H](CS[C@@H]([C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C1=NC2=CC=CC=C2N=C1)SC)C(=O)N(C)[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H](CO)NC(=O)C3=NC4=CC=CC=C4N=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 415 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1136.44193724 79 9 9 0 0 0 0 0 1 -1