54756940 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 17 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 18 18 20 21 21 22 22 23 23 24 25 25 26 26 27 29 29 30 29 30 30 30 19 20 28 50 28 31 51 31 16 20 39 18 24 19 40 41 24 48 49 16 17 32 33 19 34 18 35 36 37 38 21 22 23 25 28 26 42 29 27 43 27 44 45 46 47 31 1 1 1 1 2 2 1 1 2 1 1 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 2 2 1 1 1 1 1 1 2 1 1 1 1 1 16 11 15 19 34 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 5.135 0 0.366 1.366 11.1972 7.7331 6.001 6.8671 2.5981 1.732 9.4651 7.7331 10.3312 6.8671 8.5991 9.4651 8.5991 7.7331 10.3312 8.5991 8.5991 7.7331 9.4651 6.8671 7.7331 9.4651 8.5991 6.8671 6.001 0.866 1.732 7.9885 8.3871 10.0021 9.2097 8.8112 7.1225 7.521 10.0021 10.8681 9.7942 10.0021 7.1962 10.0021 8.5991 5.6025 6.3996 6.3301 7.404 5.4641 3.135 8.62 4.148 5.514 3.782 5.12 4.12 2.12 3.62 4.648 6.148 4.12 8.12 6.62 9.62 5.62 5.12 6.62 7.12 5.62 3.62 2.62 2.12 2.12 8.62 1.12 1.12 0.62 2.62 8.12 4.648 5.148 5.7277 5.0374 4.81 6.5123 7.2026 7.2277 6.5374 3.81 6.93 6.93 2.43 0.81 0.81 0 7.645 7.645 9.93 9.93 2.43 4.958 5 8 8 8 8 8 8 16 21 21 22 23 25 26 11 22 23 25 26 27 27 0 Compound Canonicalized 5 2012.01.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 581 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB980040000000000000000000000000000000000300000000000000000010000001F02100800000C2BC19854310882C00200A80223F23C00820001240000088881980CC808663280953194710864D601889987BFC9A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(1S)-4-[(1-amino-2-chloro-ethylidene)amino]-1-carbamoyl-butyl]carbamoyl]benzoic acid;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]amino]-oxomethyl]benzoic acid;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2<I>S</I>)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]benzoic acid;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]benzoic acid;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2S)-1-azanyl-5-[(1-azanyl-2-chloranyl-ethylidene)amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]benzoic acid;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(1S)-4-[(1-amino-2-chloro-ethylidene)amino]-1-carbamoyl-butyl]carbamoyl]benzoic acid;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19ClN4O4.C2HF3O2/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24;3-2(4,5)1(6)7/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24);(H,6,7)/t11-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VXVVJOJJOSRVDG-MERQFXBCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.1023466 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H20ClF3N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)NC(CCCN=C(CCl)N)C(=O)N)C(=O)O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)N[C@@H](CCCN=C(CCl)N)C(=O)N)C(=O)O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 185 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.1023466 31 1 1 0 0 0 0 0 2 -1