71968 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 17 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 15 16 16 18 18 19 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 29 29 30 24 13 17 22 11 40 41 13 15 42 16 17 19 14 45 46 10 11 31 32 12 33 34 13 35 14 36 37 38 39 17 43 44 18 20 21 22 47 48 49 23 50 24 51 25 24 52 26 27 28 53 29 54 30 55 30 56 57 1 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 5 9 13 35 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 52 53 54 55 56 57 12.0632 5.135 7.7331 9.4651 3.403 6.001 8.5991 2.5369 4.269 3.403 4.269 3.403 5.135 2.5369 6.8671 9.4651 7.7331 10.3312 8.5991 9.4651 11.1972 10.3312 10.3312 11.1972 11.1972 11.1972 12.0632 12.0632 12.9292 12.9292 4.481 4.8796 3.1909 2.7924 4.269 3.615 4.0135 2.3249 1.9264 2.866 3.403 6.001 7.2656 6.4685 2 3.0739 9.2191 8.5991 7.9791 8.9282 11.7341 10.3312 10.6603 12.0632 12.0632 13.4662 13.4662 -1.095 1.905 -0.595 2.405 0.905 0.405 0.905 -3.595 -0.595 -1.095 0.405 -2.095 0.905 -2.595 0.905 0.405 0.405 0.905 1.905 -0.595 0.405 1.905 -1.095 -0.595 2.405 3.405 1.905 3.905 2.405 3.405 -1.1776 -0.4873 -0.5124 -1.2027 1.025 -2.6776 -1.9873 -2.0124 -2.7027 0.595 1.525 -0.215 1.38 1.38 -3.905 -3.905 1.905 2.525 1.905 -0.905 0.715 -1.715 3.715 1.285 4.525 2.095 3.715 6 8 8 8 8 8 8 8 8 8 8 8 8 11 16 16 18 20 21 23 25 25 26 27 28 29 5 18 20 21 23 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000040000000000000000000000000000000000306000000000000000014000001E02100000000C2EC1982432C083C000008802A55250008200002507000888818866C808603AC197B1942188609600C8C9C71888C08E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methyl-anilino)-2-oxo-ethyl]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)-2-oxoethyl]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2,6-diamino-<I>N</I>-[2-(2-benzoyl-4-chloro-<I>N</I>-methylanilino)-2-oxoethyl]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)-2-oxoethyl]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,6-bis(azanyl)-N-[2-[[4-chloranyl-2-(phenylcarbonyl)phenyl]-methyl-amino]-2-oxidanylidene-ethyl]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methyl-anilino)-2-keto-ethyl]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LTKOVYBBGBGKTA-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.1771684 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H27ClN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)C(CCCCN)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CCCCN)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.1771684 30 1 1 0 0 0 0 0 1 -1