123762 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 8 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 6 7 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 32 32 33 33 36 37 38 38 38 39 39 39 18 64 29 30 31 65 34 66 31 35 67 34 35 16 68 17 69 36 37 21 29 58 22 30 59 32 36 33 37 23 24 31 21 25 40 41 22 26 42 43 34 44 35 45 29 46 47 30 48 49 27 50 51 28 52 53 32 54 55 33 56 57 60 61 62 63 38 39 70 71 72 73 74 75 1 1 2 2 1 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 14 19 34 44 1 1 22 15 20 35 45 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 5.9641 5.4641 7.1962 5.4641 2.866 3.9641 10.6603 2 9.7942 7.1962 9.7942 5.4641 12.3923 3.732 8.0622 6.3301 10.6603 5.4641 4.5981 8.9282 3.732 8.9282 4.5981 6.3301 4.5981 9.7942 5.4641 9.7942 4.5981 7.1962 4.9641 5.4641 10.6603 2.866 9.7942 6.3301 11.5263 7.1962 11.5263 5.2087 4.8101 8.3176 8.7162 4.269 8.9282 4.386 3.9875 6.7287 5.9316 3.9875 4.386 10.4048 10.0063 6.0747 5.6762 9.1836 9.5822 3.1951 8.0622 4.8535 5.252 11.2708 10.8723 5.6541 5.1541 2.3291 11.1972 7.7331 9.7942 6.8862 7.7331 7.5062 10.9063 11.5263 12.1463 1.9995 0.8655 1.8655 4.5976 -1.6345 3.7315 2.8655 -0.1345 4.3655 -3.1345 -1.6345 -5.1345 -1.1345 0.8655 3.3655 -3.6345 -1.1345 2.8655 -0.6345 1.8655 -0.1345 2.8655 2.3655 3.3655 -1.6345 1.3655 -2.1345 0.3655 1.3655 2.8655 3.7315 -3.1345 -0.1345 -0.6345 3.3655 -4.6345 -1.6345 -5.1345 -2.6345 -0.7422 -0.0519 1.9732 1.2829 0.1755 3.4855 2.9481 2.2578 3.8404 3.8404 -1.5268 -2.2171 1.2578 1.9481 -2.2422 -1.5519 0.4732 -0.2171 1.1755 3.9855 -3.0268 -3.7171 -0.2422 0.4481 1.4626 5.1345 -1.9445 3.1755 -3.4445 -2.2545 -5.6714 -5.4445 -4.5976 -2.6345 -3.2545 -2.6345 5 6 21 22 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 848 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBC00000000000000000000000000000000000000000000000000000000000000001E00140800000C6CC18004020802D00200080001901802000000000000200081C80000030016008020044000063600910001BF4B000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-oxo-ethyl]-2-hydroxy-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1<I>S</I>)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1<I>S</I>)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(2S)-6-[ethanoyl(oxidanyl)amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-2-[2-[[(2S)-6-[ethanoyl(oxidanyl)amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-keto-ethyl]-2-hydroxy-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDHHWXGBNUCREU-HOTGVXAUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 564.22788722 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H36N4O13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 564.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)NC(CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 271 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 564.22788722 39 2 2 0 0 0 0 0 1 -1