4677 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 16 16 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 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 33 33 33 34 34 34 35 35 36 36 2 35 36 17 55 18 56 19 59 20 60 25 26 31 32 25 27 57 26 28 58 31 33 69 32 34 70 17 19 21 22 18 20 23 24 25 37 26 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 29 61 62 30 63 64 31 65 66 32 67 68 35 71 72 36 73 74 75 76 77 78 1 1 1 1 1 1 1 1 1 1 1 2 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 17 3 15 25 37 3 1 18 4 16 26 38 3 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 12.9292 13.7953 5.135 21.5895 2.5369 24.1876 6.001 20.7235 9.4651 17.2594 6.8671 19.8574 10.3312 16.3933 4.269 22.4555 5.135 21.5895 3.403 23.3215 3.769 4.769 22.9555 21.9555 6.001 20.7235 7.7331 18.9914 8.5991 18.1254 9.4651 17.2594 11.1972 15.5273 12.0632 14.6613 5.672 22.1264 3.0044 3.8015 23.7201 22.923 4.3059 3.459 3.232 4.232 5.079 5.3059 22.4186 23.2655 23.4925 22.4925 21.6455 21.4186 5.672 22.1264 6.8671 19.8574 2 24.7245 7.3346 8.1316 19.3899 18.5929 8.9976 8.2006 17.7269 18.5239 10.3312 16.3933 10.7987 11.5957 15.9258 15.1288 12.4617 11.6647 14.2628 15.0598 -0.25 0.25 1.25 -1.25 -0.25 0.25 -1.25 1.25 -1.25 1.25 0.25 -0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.75 0.75 0.616 -1.116 -0.616 1.116 -0.25 0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 0.56 -0.56 -1.225 -1.225 1.225 1.225 0.926 1.153 0.306 -1.426 -1.653 -0.806 -0.926 -1.153 -0.306 1.426 1.653 0.806 1.56 -1.56 0.87 -0.87 -0.56 0.56 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.87 -0.87 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 3 3 17 18 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 652 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 00000371F07BBC00600000000000000000000000000000000000000000000000000000000000001E04100800000E14E5C006820002C0020008000110100200000000000000008148000002101800C0000440000516009000002200000900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dimethyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-[2-[3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2,4-bis(oxidanyl)butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-keto-propyl]-2,4-dihydroxy-3,3-dimethyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DJWYOLJPSHDSAL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.24440666 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H42N4O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 248 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.24440666 36 2 0 2 0 0 0 0 1 -1