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 18 55 17 56 19 60 20 59 25 26 31 32 26 28 58 25 27 57 32 33 69 31 34 70 18 19 23 24 17 20 21 22 26 37 25 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 30 63 64 29 61 62 31 67 68 32 65 66 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 4 16 26 37 3 1 18 3 15 25 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 17.2594 9.4651 19.8574 6.8671 10.3312 16.3933 4.269 22.4555 21.5895 5.135 3.403 23.3215 22.9555 21.9555 3.769 4.769 6.001 20.7235 7.7331 18.9914 18.1254 8.5991 17.2594 9.4651 11.1972 15.5273 12.0632 14.6613 22.1264 5.672 3.0044 3.8015 23.7201 22.923 22.4186 23.2655 23.4925 22.4925 21.6455 21.4186 4.3059 3.459 3.232 4.232 5.079 5.3059 5.672 22.1264 6.8671 19.8574 24.7245 2 19.3899 18.5929 7.3346 8.1316 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 4 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 652 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 8 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07BBC00600000000000000000000000000000000000000000000000000000000000001E04100800000E14E5C006820002C0020008000110100200000000000000008148000002101800C0000440000516009000002200000900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 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 2.1.0 LexiChem openeye.com 2012.02.08 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 Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 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 2.1.0 LexiChem openeye.com 2012.02.08 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 2.1.0 LexiChem openeye.com 2012.02.08 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 1.0.4 InChI nist.gov 2012.02.08 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 1.0.4 InChI nist.gov 2012.02.08 DJWYOLJPSHDSAL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 554.244406 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C22H42N4O8S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 554.72088 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 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 3.396 Cactvs xemistry.com 2012.02.08 248 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 554.244406 36 2 0 2 0 0 0 0 1 10