70658059 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 8 8 7 7 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 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 1 1 1 1 1 1 1 1 2 3 3 3 4 4 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 13 13 13 13 14 14 14 15 15 16 16 16 16 17 17 18 18 19 19 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 28 28 29 29 29 30 31 32 32 33 33 34 34 35 35 36 36 37 20 25 15 17 59 18 20 62 19 22 63 11 64 65 21 25 70 24 73 74 10 11 38 39 12 40 41 20 42 21 43 44 14 15 45 46 19 47 48 49 50 17 18 51 52 53 54 55 56 57 58 60 61 23 66 67 24 68 69 71 72 26 27 28 30 75 31 76 30 31 32 77 78 33 34 35 79 36 80 37 81 37 82 83 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 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 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 6 9 20 42 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 7.7331 12.9292 6.8671 8.5991 4.269 10.3312 11.1972 2.5369 9.4651 10.3312 9.4651 10.3312 6.001 5.135 6.001 7.7331 6.8671 7.7331 5.135 8.5991 11.1972 4.269 3.403 3.403 12.0632 12.0632 12.9292 11.1972 12.0632 12.9292 11.1972 12.0632 11.1972 12.9292 11.1972 12.9292 12.0632 9.2531 8.8546 10.5432 10.9417 10.0021 10.1191 9.7206 6.2131 6.6116 4.923 4.5244 5.789 5.3905 7.9451 8.3437 6.655 6.2565 7.521 7.1225 5.3471 5.7456 7.404 11.4092 11.8078 9.136 3.732 10.3312 10.8681 4.481 4.8796 3.1909 2.7924 10.6603 3.615 4.0135 2.5369 2 13.4662 10.6603 13.4662 10.6603 10.6603 13.4662 10.6603 13.4662 12.0632 0.56 4.56 -3.94 -0.94 -7.44 0.06 4.56 -10.44 1.56 2.06 0.56 3.06 -5.44 -5.94 -4.44 -2.44 -2.94 -1.44 -6.94 0.06 3.56 -8.44 -8.94 -9.94 5.06 6.06 6.56 6.56 8.06 7.56 7.56 9.06 9.56 9.56 10.56 10.56 11.06 2.1426 1.4523 1.4774 2.1677 0.87 3.6426 2.9523 -6.0226 -5.3323 -5.3574 -6.0477 -3.8574 -4.5477 -3.0226 -2.3323 -2.3574 -3.0477 -0.8574 -1.5477 -7.5226 -6.8323 -4.25 2.9774 3.6677 -1.25 -7.13 -0.56 0.37 -9.0226 -8.3323 -8.3574 -9.0477 4.87 -10.5226 -9.8323 -11.06 -10.13 6.25 6.25 7.87 7.87 9.25 9.25 10.87 10.87 11.68 6 8 8 8 8 8 8 8 8 8 8 8 8 11 26 26 27 28 29 29 32 32 33 34 35 36 6 27 28 30 31 30 31 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 591 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000000000000000000000000000000000000000306000000000000000014000001E00100000000C28C19804300082C000008802215210008200002400000888818804C808603280D5119421086096008889871888C08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxo-hexyl]-4-phenyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(5<I>S</I>)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5S)-5-azanyl-6-[3-[4-(3-azanylpropylamino)butylamino]propylamino]-6-oxidanylidene-hexyl]-4-phenyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5S)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-keto-hexyl]-4-phenyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H46N6O2/c30-17-8-20-32-18-6-7-19-33-21-9-23-35-29(37)27(31)12-4-5-22-34-28(36)26-15-13-25(14-16-26)24-10-2-1-3-11-24/h1-3,10-11,13-16,27,32-33H,4-9,12,17-23,30-31H2,(H,34,36)(H,35,37)/t27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXAJBAHPOBNRDS-MHZLTWQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.36822473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H46N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCC(C(=O)NCCCNCCCCNCCCN)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCC[C@@H](C(=O)NCCCNCCCCNCCCN)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.36822473 37 1 1 0 0 0 0 0 1 -1