44432595 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 8 8 9 10 10 11 12 12 13 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 37 37 37 39 40 40 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 49 49 49 50 50 50 51 51 51 52 54 54 54 55 55 55 56 56 56 57 57 59 59 60 60 61 61 61 62 62 62 63 63 63 64 64 64 66 66 66 68 68 68 70 70 36 38 39 41 48 52 53 60 133 58 65 140 65 67 141 67 27 30 36 31 35 39 38 42 89 33 52 92 41 47 99 40 53 100 48 51 114 58 63 124 57 129 130 59 69 69 142 143 69 144 145 70 146 147 28 38 71 29 72 73 30 74 75 76 77 32 41 78 34 79 80 36 37 83 35 81 82 84 85 43 45 86 40 46 87 44 48 88 50 90 91 54 55 93 94 95 96 49 97 98 56 58 101 59 102 103 104 105 106 53 60 107 57 108 109 110 111 112 113 61 115 116 62 117 118 119 120 121 65 122 123 125 126 127 64 67 128 66 131 132 68 134 135 70 136 137 138 139 2 2 2 2 2 2 2 1 1 2 1 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27 14 28 38 71 1 1 31 15 32 41 78 1 1 33 17 37 36 83 2 1 37 33 45 43 86 2 1 40 19 46 39 87 2 1 42 16 44 48 88 1 1 47 18 56 58 101 1 1 51 20 60 53 107 2 1 57 22 62 52 117 2 1 63 21 64 67 128 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 8.1209 7.9785 8.0094 8.7331 6.4037 7.2549 9.5842 6.1958 6.135 5.269 7.001 2.5369 3.403 6.3889 9.7036 6.8196 8.1209 7.8671 8.4253 8.0979 5.135 8.9869 11.4863 12.6453 13.1805 2.5369 6.2843 5.3062 4.8062 5.4753 9.5991 10.5127 7.2549 11.1818 10.6818 7.2549 6.3889 7.0275 8.9605 9.1684 8.7331 7.5627 6.3889 8.5138 5.5228 10.1195 7.001 7.3548 10.3274 5.5228 7.89 8.1209 8.6332 8.7217 9.2569 7.001 8.9869 6.135 11.2784 6.939 6.135 9.853 4.269 4.269 6.135 3.403 3.403 3.403 12.4374 2.5369 6.8632 4.7398 5.4978 4.3913 4.3046 5.7853 4.9737 9.0791 10.2027 11.0142 11.5967 11.6834 7.2549 11.2482 10.4902 6.3889 9.2973 6.973 6.2299 6.9994 6.6009 8.6578 8.3849 5.2128 4.9859 5.8328 10.2058 10.7391 7.8671 7.8356 7.538 10.2411 9.7078 5.8328 4.9859 5.2128 8.4797 9.3281 8.8506 8.1152 8.842 9.7177 9.6718 8.6876 7.2131 7.6116 9.5239 11.3647 11.8981 6.4504 7.23 5.923 5.5244 5.672 9.543 10.3899 10.163 4.8059 9.5239 8.45 4.8796 4.481 5.6062 2.7924 3.1909 4.0135 3.615 1.9264 2.3249 5.269 2 13.235 12.1846 13.7702 13.0516 2 3.0739 5.1023 3.7476 -4.4376 -7.2923 0.5042 8.6023 -1.1942 -0.474 -4.7923 -9.2923 -9.2923 -5.7923 -7.2923 5.1023 -4.7978 2.4605 7.1023 -5.7923 -2.4814 0.1441 -6.2923 9.6023 -0.5762 0.711 -0.9363 -1.7923 4.1078 3.8998 4.7659 5.509 -5.7923 -6.199 6.6023 -5.4559 -4.5898 5.6023 7.1023 3.4386 -4.1286 -3.1505 -6.2923 1.7914 8.1023 2.1004 6.6023 -2.8415 -6.2923 0.8132 -1.8633 8.6023 -0.8341 8.1023 -1.5032 3.0785 1.4312 -7.2923 8.6023 -5.7923 -1.5543 -1.1431 -7.7923 8.1023 -5.7923 -4.7923 -8.7923 -4.2923 -6.2923 -3.2923 -0.2671 -2.7923 4.33 3.6477 3.3102 5.2266 4.4014 6.046 5.8734 -5.4546 -6.736 -6.5634 -5.9166 -5.0914 7.2223 -4.3377 -4.0002 6.4823 -2.544 1.5998 2.2689 7.9946 8.6849 6.7923 1.4939 7.1392 6.2923 6.0653 -3.4554 -2.8631 -5.1723 -2.6729 -6.6023 -1.2494 -1.8417 9.1392 8.9123 8.0654 -0.6425 2.9496 3.685 3.2074 0.9705 1.0164 1.892 0.3357 -7.8749 -7.1846 8.9123 -2.1683 -1.5759 -1.5248 -1.6905 -7.2097 -7.8999 -6.6023 7.5654 7.7923 8.6392 -5.4823 9.9123 9.9123 -4.8999 -4.2097 -0.6656 -4.1846 -4.8749 -3.3999 -2.7097 -2.6846 -3.3749 -9.9123 -6.1023 0.9026 1.1259 -0.7447 -1.5427 -1.4823 -1.4823 6 5 6 5 5 5 5 6 5 6 27 31 33 37 40 42 47 51 57 63 38 41 17 45 19 16 18 20 22 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1870 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFC00000000000000000000000000000162C00000000000000000000000000000001E00100800000D28E18006030803C00200280001903C00000001000000000081880000025016008020144000063600900001BC5F020A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxy-butanoyl]amino]hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-carboxy-1-oxobutyl]amino]hexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-aminopropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]hexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-4-carboxy-butanoyl]amino]hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C44H77N13O13/c1-6-24(4)34(55-35(61)25(5)46)42(68)57-21-11-15-31(57)39(65)54-33(23(2)3)40(66)53-29(22-58)37(63)51-27(13-9-19-49-44(47)48)41(67)56-20-10-14-30(56)38(64)50-26(16-17-32(59)60)36(62)52-28(43(69)70)12-7-8-18-45/h23-31,33-34,58H,6-22,45-46H2,1-5H3,(H,50,64)(H,51,63)(H,52,62)(H,53,66)(H,54,65)(H,55,61)(H,59,60)(H,69,70)(H4,47,48,49)/t24-,25-,26-,27-,28-,29-,30-,31-,33-,34-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XZFMDSSNTHWBFP-BBCPKTBMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 995.57637956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C44H77N13O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 996.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 427 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 995.57637956 70 10 10 0 0 0 0 0 1 -1