151164 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 8 8 8 8 7 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 23 23 23 10 37 18 44 18 21 12 21 32 11 22 22 48 49 22 50 51 10 11 12 24 13 25 14 26 15 27 14 18 28 29 30 16 17 31 19 33 34 20 35 36 38 39 40 41 42 43 23 45 46 47 1 1 1 1 2 2 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 9 10 12 11 24 2 1 10 1 9 13 25 1 1 11 6 9 14 26 1 1 12 5 9 15 27 3 1 13 10 18 14 28 2 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 7.6751 6.5961 7.9973 5.915 5.049 4.155 2.4608 3.6197 5.915 6.724 5.106 5.915 6.415 5.415 6.781 6.781 7.6471 7.0028 7.6471 8.5131 5.049 3.4118 4.183 6.4675 6.821 4.6676 5.915 7.0274 4.8086 5.4798 6.781 4.5121 6.569 6.1705 7.2486 8.0456 8.1358 7.9571 8.184 7.3371 8.8231 9.05 8.2031 6.9605 4.493 3.646 3.873 2 2.3318 3.159 4.2094 0.1027 -2.8799 -1.8618 3.3815 1.8815 0.1027 -0.2574 -1.5446 0.3815 -0.2063 -0.2063 1.3815 -1.1573 -1.1573 1.8815 2.8815 1.3815 -1.9664 3.3815 1.8815 2.8815 -0.5664 3.3815 0.663 0.4061 -0.6447 2.2315 -1.0603 -1.2862 -1.774 1.2615 1.5715 3.4641 2.7738 0.9066 0.9066 -0.3121 2.8446 3.6915 3.9184 1.3446 2.1915 2.4184 -3.3815 3.9184 3.6915 2.8446 -0.6722 0.3491 -1.9594 -1.7361 6 6 5 3 5 9 10 11 12 13 12 1 6 27 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E073B800000000000000000000000000000180000000000000000000000000000000001E00100800000D3CE18006030802C00200280001903C0000000100000000008108000000101600C000044000073600800001BCD9F39E00000000000000000000000000000001210005000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxy-1-cyclopentanecarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (1S,2S,3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-[bis(azanyl)methylideneamino]-2-oxidanyl-cyclopentane-1-carboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12?,13+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XRQDFNLINLXZLB-GKWMMFDUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 328.211055 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H28N4O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 328.40722 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(CC)C([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 151 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 328.211055 23 5 4 1 0 0 0 0 1 4