3328704 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 8 8 8 8 8 8 7 7 7 7 7 7 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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 20 16 21 22 41 22 23 42 23 16 19 33 14 36 37 18 21 38 17 24 24 43 44 24 45 46 14 15 25 26 16 27 17 28 29 30 31 20 22 32 21 34 35 23 39 40 2 2 1 1 2 1 1 2 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 14 8 13 16 27 3 1 18 9 20 22 32 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 8.5991 6.001 2.5369 3.403 3.403 2.5369 7.7331 10.3312 5.135 11.1972 12.0632 10.3312 9.4651 9.4651 10.3312 8.5991 10.3312 4.269 6.8671 4.269 6.001 3.403 3.403 11.1972 8.8546 9.2531 10.0021 10.9417 10.5432 9.7206 10.1191 4.269 7.7331 7.2656 6.4685 10.8681 10.3312 5.135 4.481 4.8796 2 2.866 12.0632 12.6002 10.3312 9.7942 3.31 0.81 1.81 3.31 -0.69 0.81 1.81 2.31 2.31 -1.19 -2.69 -2.69 0.81 1.81 0.31 2.31 -0.69 1.81 2.31 0.81 1.81 2.31 0.31 -2.19 0.9177 0.2274 1.5 0.2023 0.8926 -0.5823 -1.2726 2.43 1.19 2.7849 2.7849 2 2.93 2.93 0.2274 0.9177 2.12 -1 -3.31 -2.38 -3.31 -2.38 3 3 14 18 8 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 504 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B800000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004010802C00200280001903C0000000100000000008188000002401A0080201440000616009000005B01000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[(2-amino-5-guanidino-pentanoyl)amino]acetyl]amino]butanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]butanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[[2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]butanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[(2-amino-5-guanidino-pentanoyl)amino]acetyl]amino]succinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IYMAXBFPHPZYIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.16008244 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H22N6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CN=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CN=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 223 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.16008244 24 2 0 2 0 0 0 0 1 -1