71551376 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 18 19 20 20 21 21 21 22 23 23 23 24 25 25 26 26 27 27 28 28 28 28 29 29 30 30 31 31 31 32 32 33 33 34 34 34 35 36 36 37 37 38 39 40 40 41 42 42 16 17 9 17 49 16 21 53 18 19 54 22 24 59 12 60 61 42 81 82 10 16 43 11 44 45 14 19 13 17 46 15 47 48 18 25 20 24 27 50 22 30 23 51 52 32 26 55 56 57 33 58 36 37 35 62 29 31 63 64 38 39 40 67 34 65 66 41 68 35 69 42 70 71 74 38 72 39 73 75 76 41 77 78 79 80 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 2 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 9 3 10 16 43 1 1 12 7 13 17 46 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 6.3246 4.6318 6.2781 7.6138 4.6783 6.5143 6.8994 15.2242 5.9674 4.9889 4.6783 5.9209 5.2531 3.732 5.5637 6.6353 5.6103 3.732 5.2619 4.9801 8.2816 5.5707 9.2601 6.51 2.866 9.928 2.866 11.9315 11.2637 3.986 12.91 5.1671 2 13.5779 2 10.9065 9.6173 11.5743 10.2852 3.5824 4.173 14.5564 5.5534 4.9684 4.3751 6.1135 4.7062 4.8705 6.8848 5.8819 7.7553 8.5129 7.8064 4.8709 9.7865 9.0289 7.0103 2.866 7.0177 7.3135 7.092 2.866 11.4052 12.1628 13.4364 12.6788 3.6198 5.5333 1.4631 13.0515 13.8091 11.0991 9.0106 1.4631 12.181 10.0926 2.966 3.9228 15.0827 14.3251 15.8309 15.0316 -2.3228 0.8606 0.3226 -1.166 -3.3942 5.011 2.2236 -5.7575 -0.628 -0.8342 -1.7847 2.0174 2.7617 -2.0894 3.7122 -1.3723 1.0669 -3.0894 -2.5894 4.5169 -1.9104 5.3239 -1.7041 4.0169 -1.5894 -2.4484 -3.5894 -4.6813 -3.937 4.6249 -4.4751 6.2389 -2.0894 -5.2194 -3.0894 -2.2422 -3.399 -2.9865 -4.1433 5.5399 6.3468 -5.0132 -0.1665 -0.2145 -0.7468 2.6067 3.0537 2.2738 0.4504 -2.5894 -2.238 -2.4856 -0.5767 -3.9835 -1.3765 -1.1289 3.6508 -0.9694 5.3728 1.7621 2.8129 -4.2094 -5.009 -5.2566 -4.1475 -3.8999 4.1246 6.7392 -1.7794 -5.5471 -5.7947 -1.6529 -3.5268 -3.3994 -2.8587 -4.7326 5.6068 6.9141 -4.6856 -4.438 -5.6296 -6.3468 8 8 8 8 6 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 11 11 12 14 14 15 15 18 20 20 22 25 26 26 27 29 29 30 32 33 36 37 40 18 19 22 24 3 14 19 7 18 25 20 24 27 22 30 32 33 36 37 35 38 39 40 41 35 38 39 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 848 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB000000000000000000000000000000162C000003060C000000000005801FE00001E00100000000C28C19E043CC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylamino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-3-(1H-indol-3-yl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-<I>N</I>-[(2<I>S</I>)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-3-(1<I>H</I>-indol-3-yl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-N-[(2S)-1-[2-[4-(4-azanylbutyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-3-(1H-indol-3-yl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylamino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-3-(1H-indol-3-yl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H40N6O2/c35-17-6-5-7-23-12-14-24(15-13-23)16-18-37-34(42)32(20-26-22-39-31-11-4-2-9-28(26)31)40-33(41)29(36)19-25-21-38-30-10-3-1-8-27(25)30/h1-4,8-15,21-22,29,32,38-39H,5-7,16-20,35-36H2,(H,37,42)(H,40,41)/t29-,32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GNEQGXITEXLELW-NYDCQLBNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.32127454 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H40N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCCC5=CC=C(C=C5)CCCCN)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCCC5=CC=C(C=C5)CCCCN)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.32127454 42 2 2 0 0 0 0 0 1 -1