55362 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 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 24 24 26 26 24 60 23 25 16 20 46 19 25 53 23 24 55 21 27 26 58 59 27 61 62 27 63 64 12 13 28 29 17 30 31 18 32 33 15 16 34 35 19 36 37 38 39 21 40 41 23 42 43 44 45 22 47 48 49 50 26 51 52 25 54 56 57 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24 1 6 25 54 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 12.0632 10.3312 12.9292 18.1254 13.7953 11.1972 4.269 21.5895 2.5369 3.403 7.7331 6.8671 8.5991 16.3933 15.5273 17.2594 6.001 9.4651 14.6613 18.9914 5.135 19.8574 10.3312 12.0632 12.9292 20.7235 3.403 8.1316 7.3346 6.4685 7.2656 8.2006 8.9976 16.7919 15.9948 15.1288 15.9258 16.8608 17.6579 6.3996 5.6025 9.8637 9.0666 15.0598 14.2628 18.1254 18.5929 19.3899 4.7365 5.5335 20.256 19.4589 13.7953 12.6002 11.1972 20.3249 21.122 22.1264 21.5895 11.5263 2 2.5369 2.866 3.9399 -1.095 -1.095 1.405 0.405 -0.095 0.405 0.405 0.405 0.405 -1.095 0.405 -0.095 -0.095 0.405 -0.095 -0.095 0.405 0.405 0.405 -0.095 -0.095 0.405 -0.095 -0.095 0.405 -0.095 -0.095 0.8799 0.8799 -0.5699 -0.5699 -0.5699 -0.5699 0.8799 0.8799 -0.5699 -0.5699 -0.5699 -0.5699 0.8799 0.8799 0.8799 0.8799 0.8799 0.8799 1.025 -0.5699 -0.5699 -0.5699 -0.5699 0.8799 0.8799 -0.715 -0.405 1.025 -0.5699 -0.5699 0.095 1.025 -1.405 0.095 1.025 -1.405 -1.405 3 24 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 429 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB000000000000000000000000000000000000000000000000000000000000000001E00100800000800E18006010002C00200280001103402000001000000000081C8000102501200C0201400000016009000011888008000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxo-ethyl]-7-guanidino-heptanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(3-azanylpropylamino)butylamino]-1-oxidanyl-2-oxidanylidene-ethyl]-7-[bis(azanyl)methylideneamino]heptanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-keto-ethyl]-7-guanidino-enanthamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDINUJSAMVOPCM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.29578807 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H37N7O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.29578807 27 1 0 1 0 0 0 0 1 -1