
 BIM23268

143148  0  0  0  0  0  0  0  0999 V2000
   -6.3475   -5.9719    0.4447 C   0  0  0  0  0
   -4.8989   -5.5924    0.7181 C   0  0  0  0  0
   -3.8995   -6.2112   -0.2941 C   0  0  0  0  0
   -2.4945   -5.6419   -0.0045 C   0  0  0  0  0
   -2.2364   -5.0374    1.0356 O   0  0  0  0  0
   -1.5500   -5.8378   -0.9918 N   0  0  0  0  0
   -0.2835   -5.0898   -0.9600 C   0  0  0  0  0
    0.7829   -5.7826   -0.0779 C   0  0  0  0  0
    0.8608   -5.6437    1.1408 O   0  0  0  0  0
    1.6013   -6.7019   -0.6979 N   0  0  0  0  0
    1.1624   -8.1070   -0.6277 C   0  0  0  0  0
    1.5602   -8.8446   -1.9083 C   0  0  0  0  0
    0.7323  -10.4669   -1.9665 S   0  0  0  0  0
    1.4134  -11.2575   -3.7293 S   0  0  0  0  0
    0.1813  -10.7064   -4.9740 C   0  0  0  0  0
   -0.9653  -11.7010   -5.3007 C   0  0  0  0  0
   -1.4677  -11.4146   -6.7347 C   0  0  0  0  0
   -0.7131  -11.0135   -7.6229 O   0  0  0  0  0
   -2.7178  -11.8190   -7.1252 N   0  0  0  0  0
   -3.9858  -11.3550   -6.5532 C   0  0  0  0  0
   -4.4044  -11.9859   -5.2125 C   0  0  0  0  0
   -4.0917  -11.5259   -4.1156 O   0  0  0  0  0
   -5.2114  -13.1006   -5.3377 N   0  0  0  0  0
   -6.1043  -13.4557   -4.2224 C   0  0  0  0  0
   -7.1866  -12.3570   -4.3018 C   0  0  0  0  0
   -7.6023  -11.9527   -5.3952 O   0  0  0  0  0
   -7.6298  -11.7272   -3.1846 N   0  0  0  0  0
   -7.6649  -12.1883   -1.7920 C   0  0  0  0  0
   -6.8634  -11.2867   -0.8245 C   0  0  0  0  0
   -7.0329  -11.3270    0.3936 O   0  0  0  0  0
   -5.8025  -10.6124   -1.3949 N   0  0  0  0  0
   -4.7901   -9.9237   -0.5950 C   0  0  0  0  0
   -4.5866   -8.4665   -1.0760 C   0  0  0  0  0
   -4.9677   -8.0520   -2.1694 O   0  0  0  0  0
   -3.8842   -7.6714   -0.1838 N   0  0  0  0  0
   -3.4497  -10.6714   -0.6535 C   0  0  0  0  0
   -3.5377  -12.0789   -0.0568 C   0  0  0  0  0
   -2.2157  -12.8471   -0.1288 C   0  0  0  0  0
   -1.7118  -13.1498   -1.5406 C   0  0  0  0  0
   -2.6773  -13.9039   -2.3352 N   0  0  0  0  0
   -9.1170  -12.4099   -1.3036 C   0  0  0  0  0
   -9.9992  -11.1845   -1.3124 C   0  0  0  0  0
  -10.4743  -10.5087   -2.4231 C   0  0  0  0  0
  -11.1969   -9.4256   -2.0004 N   0  0  0  0  0
  -11.3025   -9.4322   -0.6316 C   0  0  0  0  0
  -11.9882   -8.5560    0.2185 C   0  0  0  0  0
  -11.9630   -8.8296    1.5878 C   0  0  0  0  0
  -11.2675   -9.9290    2.0831 C   0  0  0  0  0
  -10.5631  -10.7784    1.2199 C   0  0  0  0  0
  -10.5779  -10.5322   -0.1693 C   0  0  0  0  0
   -6.7334  -14.8427   -4.4115 C   0  0  0  0  0
   -5.7055  -15.9448   -4.5514 C   0  0  0  0  0
   -5.2097  -16.6093   -3.4227 C   0  0  0  0  0
   -4.2256  -17.5919   -3.5565 C   0  0  0  0  0
   -3.7201  -17.9139   -4.8145 C   0  0  0  0  0
   -4.2056  -17.2610   -5.9444 C   0  0  0  0  0
   -5.1971  -16.2873   -5.8146 C   0  0  0  0  0
   -4.1161   -9.8184   -6.4454 C   0  0  0  0  0
   -4.1036   -9.1334   -7.7944 C   0  0  0  0  0
   -5.2600   -9.0882   -8.5876 C   0  0  0  0  0
   -5.2347   -8.4696   -9.8401 C   0  0  0  0  0
   -4.0561   -7.8954  -10.3127 C   0  0  0  0  0
   -2.9026   -7.9385   -9.5339 C   0  0  0  0  0
   -2.9264   -8.5518   -8.2813 C   0  0  0  0  0
   -0.5552  -13.1267   -5.2754 N   0  0  0  0  0
    1.8461   -8.7273    0.6109 C   0  0  0  0  0
    2.9710   -9.2149    0.5976 O   0  0  0  0  0
    1.1879   -8.5400    1.7955 N   0  0  0  0  0
    0.2261   -4.7797   -2.3819 C   0  0  0  0  0
    1.4208   -3.8544   -2.5271 C   0  0  0  0  0
    1.9859   -3.1324   -1.4655 C   0  0  0  0  0
    3.0962   -2.3080   -1.6708 C   0  0  0  0  0
    3.6461   -2.1746   -2.9418 C   0  0  0  0  0
    3.0846   -2.8641   -4.0119 C   0  0  0  0  0
    1.9819   -3.6970   -3.8062 C   0  0  0  0  0
   -4.5866   -6.0326    2.0499 O   0  0  0  0  0
   -7.0090   -5.4344    1.1339 H   0  0  0  0  0
   -6.5244   -7.0376    0.6237 H   0  0  0  0  0
   -6.6411   -5.7248   -0.5792 H   0  0  0  0  0
   -4.8185   -4.4981    0.7020 H   0  0  0  0  0
   -4.1796   -5.9094   -1.3101 H   0  0  0  0  0
   -1.8037   -6.3779   -1.8115 H   0  0  0  0  0
   -0.4962   -4.1300   -0.4709 H   0  0  0  0  0
    2.5138   -6.6518   -0.2489 H   0  0  0  0  0
    0.0749   -8.1280   -0.4843 H   0  0  0  0  0
    1.2382   -8.2652   -2.7808 H   0  0  0  0  0
    2.6462   -8.9771   -1.9707 H   0  0  0  0  0
   -0.2486   -9.7456   -4.6652 H   0  0  0  0  0
    0.7785  -10.4907   -5.8655 H   0  0  0  0  0
   -1.7656  -11.5608   -4.5774 H   0  0  0  0  0
   -2.7395  -11.7087   -8.1349 H   0  0  0  0  0
   -4.7342  -11.6843   -7.2833 H   0  0  0  0  0
   -5.6118  -13.2599   -6.2546 H   0  0  0  0  0
   -5.5460  -13.3850   -3.2849 H   0  0  0  0  0
   -8.2083  -10.9215   -3.3878 H   0  0  0  0  0
   -7.1645  -13.1630   -1.7554 H   0  0  0  0  0
   -5.6852  -10.6185   -2.4046 H   0  0  0  0  0
   -5.1349   -9.8708    0.4450 H   0  0  0  0  0
   -3.7832   -8.0129    0.7689 H   0  0  0  0  0
   -2.6816  -10.1060   -0.1109 H   0  0  0  0  0
   -3.1168  -10.7186   -1.6961 H   0  0  0  0  0
   -4.3207  -12.6617   -0.5532 H   0  0  0  0  0
   -3.8328  -11.9971    0.9969 H   0  0  0  0  0
   -2.3371  -13.7932    0.4135 H   0  0  0  0  0
   -1.4429  -12.2814    0.4070 H   0  0  0  0  0
   -0.7808  -13.7222   -1.4671 H   0  0  0  0  0
   -1.4804  -12.2270   -2.0733 H   0  0  0  0  0
   -2.1639  -14.3457   -3.1026 H   0  0  0  0  0
   -3.2789  -13.2252   -2.8111 H   0  0  0  0  0
   -9.0970  -12.8366   -0.2932 H   0  0  0  0  0
   -9.5930  -13.1665   -1.9421 H   0  0  0  0  0
  -10.3554  -10.6916   -3.4828 H   0  0  0  0  0
  -11.6303   -8.7401   -2.6027 H   0  0  0  0  0
  -12.5315   -7.6992   -0.1664 H   0  0  0  0  0
  -12.4955   -8.1756    2.2745 H   0  0  0  0  0
  -11.2665  -10.1305    3.1516 H   0  0  0  0  0
  -10.0180  -11.6261    1.6253 H   0  0  0  0  0
   -7.3825  -14.8537   -5.2979 H   0  0  0  0  0
   -7.3982  -15.0690   -3.5675 H   0  0  0  0  0
   -5.5726  -16.3630   -2.4278 H   0  0  0  0  0
   -3.8429  -18.0986   -2.6736 H   0  0  0  0  0
   -2.9453  -18.6699   -4.9123 H   0  0  0  0  0
   -3.8079  -17.5073   -6.9256 H   0  0  0  0  0
   -5.5604  -15.7888   -6.7099 H   0  0  0  0  0
   -3.3241   -9.4049   -5.8089 H   0  0  0  0  0
   -5.0594   -9.5596   -5.9442 H   0  0  0  0  0
   -6.1919   -9.5272   -8.2368 H   0  0  0  0  0
   -6.1353   -8.4325  -10.4483 H   0  0  0  0  0
   -4.0354   -7.4135  -11.2866 H   0  0  0  0  0
   -1.9797   -7.4966   -9.9014 H   0  0  0  0  0
   -2.0112   -8.5776   -7.6942 H   0  0  0  0  0
   -1.2854  -13.6934   -5.7087 H   0  0  0  0  0
    0.2712  -13.2346   -5.8680 H   0  0  0  0  0
    0.6291   -7.6953    1.9044 H   0  0  0  0  0
    1.7173   -8.8024    2.6191 H   0  0  0  0  0
   -0.5994   -4.3246   -2.9468 H   0  0  0  0  0
    0.4601   -5.7236   -2.8929 H   0  0  0  0  0
    1.5899   -3.1868   -0.4547 H   0  0  0  0  0
    3.5300   -1.7673   -0.8326 H   0  0  0  0  0
    4.5077   -1.5307   -3.0975 H   0  0  0  0  0
    3.5056   -2.7543   -5.0079 H   0  0  0  0  0
    1.5610   -4.2255   -4.6594 H   0  0  0  0  0
   -3.7393   -5.5946    2.2844 H   0  0  0  0  0
  1  2  1  0  0  0
  1 77  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  2 76  1  0  0  0
  2  3  1  0  0  0
  2 80  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 81  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 82  1  0  0  0
  7 69  1  0  0  0
  7  8  1  0  0  0
  7 83  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 84  1  0  0  0
 11 66  1  0  0  0
 11 12  1  0  0  0
 11 85  1  0  0  0
 12 13  1  0  0  0
 12 86  1  0  0  0
 12 87  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 88  1  0  0  0
 15 89  1  0  0  0
 16 65  1  0  0  0
 16 17  1  0  0  0
 16 90  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 91  1  0  0  0
 20 58  1  0  0  0
 20 21  1  0  0  0
 20 92  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 93  1  0  0  0
 24 51  1  0  0  0
 24 25  1  0  0  0
 24 94  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 95  1  0  0  0
 28 41  1  0  0  0
 28 29  1  0  0  0
 28 96  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 97  1  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32 98  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 99  1  0  0  0
 36 37  1  0  0  0
 36100  1  0  0  0
 36101  1  0  0  0
 37 38  1  0  0  0
 37102  1  0  0  0
 37103  1  0  0  0
 38 39  1  0  0  0
 38104  1  0  0  0
 38105  1  0  0  0
 39 40  1  0  0  0
 39106  1  0  0  0
 39107  1  0  0  0
 40108  1  0  0  0
 40109  1  0  0  0
 41 42  1  0  0  0
 41110  1  0  0  0
 41111  1  0  0  0
 42 50  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43112  1  0  0  0
 44 45  1  0  0  0
 44113  1  0  0  0
 45 50  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46114  1  0  0  0
 47 48  2  0  0  0
 47115  1  0  0  0
 48 49  1  0  0  0
 48116  1  0  0  0
 49 50  2  0  0  0
 49117  1  0  0  0
 51 52  1  0  0  0
 51118  1  0  0  0
 51119  1  0  0  0
 52 53  2  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53120  1  0  0  0
 54 55  2  0  0  0
 54121  1  0  0  0
 55 56  1  0  0  0
 55122  1  0  0  0
 56 57  2  0  0  0
 56123  1  0  0  0
 57124  1  0  0  0
 58 59  1  0  0  0
 58125  1  0  0  0
 58126  1  0  0  0
 59 60  2  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60127  1  0  0  0
 61 62  2  0  0  0
 61128  1  0  0  0
 62 63  1  0  0  0
 62129  1  0  0  0
 63 64  2  0  0  0
 63130  1  0  0  0
 64131  1  0  0  0
 65132  1  0  0  0
 65133  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68134  1  0  0  0
 68135  1  0  0  0
 69 70  1  0  0  0
 69136  1  0  0  0
 69137  1  0  0  0
 70 71  2  0  0  0
 70 75  1  0  0  0
 71 72  1  0  0  0
 71138  1  0  0  0
 72 73  2  0  0  0
 72139  1  0  0  0
 73 74  1  0  0  0
 73140  1  0  0  0
 74 75  2  0  0  0
 74141  1  0  0  0
 75142  1  0  0  0
 76143  1  0  0  0
M  END

>  <Chemical Name>
BIM23268

>  <PubChem CID>
5311026

>  <Formula>
C54H67N11O9S2

>  <Molecular Weight>
1078.318000

>  <IUPAC Name>
(4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)N)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)N)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C54H67N11O9S2/c1-32(66)46-54(74)63-43(27-35-19-9-4-10-20-35)52(72)64-45(47(57)67)31-76-75-30-38(56)48(68)60-41(25-33-15-5-2-6-16-33)50(70)61-42(26-34-17-7-3-8-18-34)51(71)62-44(28-36-29-58-39-22-12-11-21-37(36)39)53(73)59-40(49(69)65-46)23-13-14-24-55/h2-12,15-22,29,32,38,40-46,58,66H,13-14,23-28,30-31,55-56H2,1H3,(H2,57,67)(H,59,73)(H,60,68)(H,61,70)(H,62,71)(H,63,74)(H,64,72)(H,65,69)/t32-,38+,40+,41+,42+,43+,44-,45+,46+/m1/s1

>  <InChI Key>
JNMPZUZCPFIJGJ-OCZUONHDSA-N

