71550984 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 8 8 8 8 8 8 7 7 7 7 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 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 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 26 26 26 27 27 28 28 28 29 29 31 31 32 32 34 34 35 36 37 37 38 39 39 40 41 42 42 43 43 44 44 45 45 46 46 47 48 48 49 50 51 51 52 53 53 54 54 55 55 56 24 25 30 33 38 50 17 25 67 22 24 70 23 30 73 19 38 76 33 39 83 35 36 84 40 41 85 31 50 87 37 93 94 52 101 102 18 24 57 20 58 59 21 25 60 28 61 62 27 63 64 30 31 65 26 33 66 29 68 69 32 36 37 71 72 34 41 74 75 35 42 40 43 44 77 78 79 39 80 81 45 82 46 86 48 88 47 89 49 90 47 91 92 49 95 96 51 52 53 54 55 97 56 98 56 99 100 2 2 2 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 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 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 17 7 24 18 57 2 1 19 10 21 25 60 1 1 22 8 31 30 65 2 1 23 9 26 33 66 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 10.5945 11.4335 6.6131 4.9914 7.9706 7.7464 10.7255 9.0598 6.3726 9.0677 6.3775 9.3499 4.6783 8.7668 14.8745 8.4481 10.5159 11.4287 9.9329 12.2387 10.6033 8.0651 5.9674 9.9267 10.5193 4.9889 10.2959 13.1516 4.6783 7.1146 7.9588 10.8823 5.9692 3.732 10.2945 9.3508 13.9616 8.0734 7.1218 3.732 5.2619 11.8768 2.866 10.7013 2.866 12.2836 11.6958 2 2 8.6606 9.4686 9.3624 10.3828 10.1703 11.1908 11.0846 11.0688 11.0811 11.874 9.837 12.5863 11.7935 10.9842 11.1512 8.5028 5.685 11.3455 4.9684 4.3751 9.2504 12.804 13.5968 5.8704 7.3632 7.6861 9.2603 8.8492 14.3092 13.5164 7.1661 7.4309 5.8819 5.8765 8.8477 4.8709 12.2413 9.3337 2.866 10.3368 2.866 12.9002 11.948 15.3767 14.9382 1.4631 1.4631 10.4487 10.1045 11.7577 11.5856 8.3822 7.9471 -1.801 2.1128 -2.2125 1.4469 4.1201 -4.641 0.7291 -1.5552 -0.6769 3.0191 2.1502 5.5133 -2.5289 -3.2415 -0.3009 -6.2245 -0.2487 -0.657 2.5176 -0.0706 3.2596 -1.658 0.2373 -1.0567 1.7076 0.0311 4.2112 -0.4789 -0.9194 -1.3473 -2.6523 5.0139 1.2373 -1.2241 5.8229 4.5192 0.1075 3.1254 2.818 -2.2241 -1.7241 5.1185 -0.7241 6.7365 -2.7241 6.032 6.841 -1.2241 -2.2241 -4.2358 -4.825 -5.8194 -4.4199 -6.4086 -5.0091 -6.0034 0.0318 -1.1704 -1.0885 3.1302 0.4428 0.3608 2.7704 3.5498 -2.0972 -0.3146 0.728 0.6508 0.1185 -2.1452 -0.9923 -0.9104 -1.0405 -2.4804 -3.2091 3.6085 4.1548 0.6209 0.5389 3.4364 2.2806 -1.7241 2.5155 5.8769 -3.1182 4.6169 -2.9903 -0.1041 7.2381 -3.3441 6.0968 7.4074 0.0627 -0.9176 -0.9141 -2.5341 -3.8034 -7.025 -4.7579 -6.3687 -6.841 -5.8592 8 8 8 8 6 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 17 19 22 23 27 27 29 29 32 32 34 34 35 40 42 43 44 45 46 48 51 51 52 53 54 55 35 36 40 41 18 21 31 26 32 36 34 41 35 42 40 43 44 45 46 48 47 49 47 49 52 53 54 55 56 56 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800000000000000000000000000000162C000003060C000000000005801FE00001E00100000000C28C19E043CC0F2C99000A8033577540082802035022008D9A1B864D80860FAC0D5B1942188609600C8C9C71889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<I>N</I>-[[(2<I>S</I>,5<I>S</I>,11<I>S</I>,14<I>R</I>)-14-(4-aminobutyl)-5,11-bis(1<I>H</I>-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[[(2S,5S,11S,14R)-14-(4-azanylbutyl)-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H46N10O6/c41-16-8-7-15-31-38(54)50-34(21-45-36(52)27-11-1-4-12-28(27)42)40(56)49-32(17-23-19-43-29-13-5-2-9-25(23)29)37(53)46-22-35(51)47-33(39(55)48-31)18-24-20-44-30-14-6-3-10-26(24)30/h1-6,9-14,19-20,31-34,43-44H,7-8,15-18,21-22,41-42H2,(H,45,52)(H,46,53)(H,47,51)(H,48,55)(H,49,56)(H,50,54)/t31-,32+,33+,34+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JESYQTTTWWDZSQ-WNQXLSPZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.36017923 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H46N10O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CNC(=O)C4=CC=CC=C4N)CCCCN)CC5=CNC6=CC=CC=C65 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CNC(=O)C4=CC=CC=C4N)CCCCN)CC5=CNC6=CC=CC=C65 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 258 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.36017923 56 4 4 0 0 0 0 0 1 -1