
 Peptide analogue, 26

109112  0  0  0  0  0  0  0  0999 V2000
    2.3662   -0.1764    2.0764 C   0  0  0  0  0
    3.6759   -0.6957    1.4720 C   0  0  0  0  0
    3.7570   -2.2099    1.6648 C   0  0  0  0  0
    3.7664   -0.2833   -0.0123 C   0  0  0  0  0
    5.0990   -0.6166   -0.7210 C   0  0  0  0  0
    5.0182   -0.2166   -2.2203 C   0  0  0  0  0
    4.0349    0.3559   -2.6979 O   0  0  0  0  0
    6.0224   -0.5199   -3.0955 N   0  0  0  0  0
    7.3832   -1.0056   -2.8488 C   0  0  0  0  0
    7.6647   -2.3474   -3.5273 C   0  0  0  0  0
    6.6624   -3.4368   -3.1441 C   0  0  0  0  0
    7.0919   -4.7912   -3.7016 C   0  0  0  0  0
    6.0192   -5.7582   -3.5079 N   0  0  0  0  0
    6.0300   -6.5332   -2.4933 C   0  0  0  0  0
    6.8974   -6.6215   -1.4622 N   0  0  0  0  0
    5.0526   -7.4546   -2.3536 N   0  0  0  0  0
    8.4108    0.0588   -3.3202 C   0  0  0  0  0
    9.5927   -0.1942   -3.5429 O   0  0  0  0  0
    7.9253    1.3494   -3.3269 N   0  0  0  0  0
    8.7231    2.5063   -3.7651 C   0  0  0  0  0
    7.8231    3.7434   -3.8931 C   0  0  0  0  0
    8.5220    5.0036   -4.3006 C   0  0  0  0  0
    9.0141    5.9598   -3.4322 C   0  0  0  0  0
    9.5267    6.9922   -4.1659 N   0  0  0  0  0
    9.3771    6.7388   -5.5080 C   0  0  0  0  0
    9.7298    7.5245   -6.6122 C   0  0  0  0  0
    9.4565    7.0147   -7.8832 C   0  0  0  0  0
    8.8583    5.7669   -8.0395 C   0  0  0  0  0
    8.5070    4.9954   -6.9229 C   0  0  0  0  0
    8.7651    5.4888   -5.6266 C   0  0  0  0  0
    9.8188    2.7314   -2.7042 C   0  0  0  0  0
    9.6176    3.2123   -1.5923 O   0  0  0  0  0
   11.0417    2.2003   -3.0226 N   0  0  0  0  0
    6.2125    0.0598   -0.0498 N   0  0  0  0  0
    7.2096   -0.6447    0.5993 C   0  0  0  0  0
    7.2532   -1.8734    0.6033 O   0  0  0  0  0
    8.2941    0.2363    1.2311 C   0  0  0  0  0
    9.3942   -0.5707    1.7257 N   0  0  0  0  0
    9.3644   -1.1097    2.9932 C   0  0  0  0  0
    8.5095   -0.8099    3.8296 O   0  0  0  0  0
   10.5314   -2.0597    3.3228 C   0  0  0  0  0
   11.6383   -1.2997    4.0667 C   0  0  0  0  0
   12.4455   -0.3639    3.2012 C   0  0  0  0  0
   12.1319    1.0009    3.1457 C   0  0  0  0  0
   12.8934    1.8698    2.3635 C   0  0  0  0  0
   13.9746    1.3838    1.6314 C   0  0  0  0  0
   14.2896    0.0268    1.6731 C   0  0  0  0  0
   13.5263   -0.8454    2.4508 C   0  0  0  0  0
    9.9967   -3.1133    4.1898 N   0  0  0  0  0
    9.8106   -4.4018    3.7472 C   0  0  0  0  0
   10.1664   -4.7892    2.6397 O   0  0  0  0  0
    9.2109   -5.3638    4.7169 C   0  0  0  0  0
    9.5591   -6.7186    4.5906 C   0  0  0  0  0
    9.0711   -7.6610    5.4979 C   0  0  0  0  0
    8.2288   -7.2491    6.5231 C   0  0  0  0  0
    7.8550   -5.9151    6.6504 C   0  0  0  0  0
    8.3408   -4.9675    5.7435 C   0  0  0  0  0
    7.7668   -8.1501    7.3994 F   0  0  0  0  0
    2.3018    0.9136    1.9923 H   0  0  0  0  0
    2.2999   -0.4316    3.1396 H   0  0  0  0  0
    1.4951   -0.6075    1.5707 H   0  0  0  0  0
    4.4997   -0.2308    2.0265 H   0  0  0  0  0
    2.9502   -2.7219    1.1297 H   0  0  0  0  0
    3.6728   -2.4675    2.7264 H   0  0  0  0  0
    4.7090   -2.6120    1.3098 H   0  0  0  0  0
    3.5946    0.8003   -0.0812 H   0  0  0  0  0
    2.9404   -0.7553   -0.5621 H   0  0  0  0  0
    5.2502   -1.7010   -0.7066 H   0  0  0  0  0
    5.7845   -0.2961   -4.0558 H   0  0  0  0  0
    7.5433   -1.1296   -1.7849 H   0  0  0  0  0
    8.6751   -2.6765   -3.2498 H   0  0  0  0  0
    7.6680   -2.2208   -4.6171 H   0  0  0  0  0
    5.6695   -3.1798   -3.5332 H   0  0  0  0  0
    6.5685   -3.5008   -2.0532 H   0  0  0  0  0
    8.0433   -5.1128   -3.2620 H   0  0  0  0  0
    7.2732   -4.7057   -4.7793 H   0  0  0  0  0
    7.4908   -5.8103   -1.3373 H   0  0  0  0  0
    6.4372   -6.8546   -0.5896 H   0  0  0  0  0
    4.4969   -7.4873   -3.2031 H   0  0  0  0  0
    5.4222   -8.3718   -2.1364 H   0  0  0  0  0
    6.9248    1.4659   -3.2094 H   0  0  0  0  0
    9.1848    2.2591   -4.7289 H   0  0  0  0  0
    7.3045    3.9229   -2.9411 H   0  0  0  0  0
    7.0276    3.5298   -4.6199 H   0  0  0  0  0
    9.0334    5.9915   -2.3496 H   0  0  0  0  0
    9.9413    7.8299   -3.7819 H   0  0  0  0  0
   10.1932    8.4984   -6.4910 H   0  0  0  0  0
    9.7139    7.6031   -8.7611 H   0  0  0  0  0
    8.6563    5.3896   -9.0390 H   0  0  0  0  0
    8.0337    4.0288   -7.0642 H   0  0  0  0  0
   11.0287    1.3509   -3.5855 H   0  0  0  0  0
   11.7198    2.2032   -2.2728 H   0  0  0  0  0
    6.2070    1.0724   -0.0112 H   0  0  0  0  0
    7.8555    0.8261    2.0411 H   0  0  0  0  0
    8.6996    0.9005    0.4618 H   0  0  0  0  0
    9.9688   -1.0386    1.0340 H   0  0  0  0  0
   10.9157   -2.5065    2.3991 H   0  0  0  0  0
   12.3307   -2.0185    4.5269 H   0  0  0  0  0
   11.2135   -0.7372    4.9095 H   0  0  0  0  0
   11.2949    1.3988    3.7163 H   0  0  0  0  0
   12.6463    2.9280    2.3316 H   0  0  0  0  0
   14.5747    2.0639    1.0327 H   0  0  0  0  0
   15.1365   -0.3515    1.1063 H   0  0  0  0  0
   13.7914   -1.9005    2.4796 H   0  0  0  0  0
    9.5748   -2.8007    5.0537 H   0  0  0  0  0
   10.2240   -7.0387    3.7902 H   0  0  0  0  0
    9.3462   -8.7075    5.4123 H   0  0  0  0  0
    7.1848   -5.6226    7.4532 H   0  0  0  0  0
    8.0125   -3.9372    5.8441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 62  1  0  0  0
  3 63  1  0  0  0
  3 64  1  0  0  0
  3 65  1  0  0  0
  4  5  1  0  0  0
  4 66  1  0  0  0
  4 67  1  0  0  0
  5 34  1  0  0  0
  5  6  1  0  0  0
  5 68  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 69  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 70  1  0  0  0
 10 11  1  0  0  0
 10 71  1  0  0  0
 10 72  1  0  0  0
 11 12  1  0  0  0
 11 73  1  0  0  0
 11 74  1  0  0  0
 12 13  1  0  0  0
 12 75  1  0  0  0
 12 76  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 77  1  0  0  0
 15 78  1  0  0  0
 16 79  1  0  0  0
 16 80  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 81  1  0  0  0
 20 31  1  0  0  0
 20 21  1  0  0  0
 20 82  1  0  0  0
 21 22  1  0  0  0
 21 83  1  0  0  0
 21 84  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 85  1  0  0  0
 24 25  1  0  0  0
 24 86  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 87  1  0  0  0
 27 28  2  0  0  0
 27 88  1  0  0  0
 28 29  1  0  0  0
 28 89  1  0  0  0
 29 30  2  0  0  0
 29 90  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 91  1  0  0  0
 33 92  1  0  0  0
 34 35  1  0  0  0
 34 93  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 94  1  0  0  0
 37 95  1  0  0  0
 38 39  1  0  0  0
 38 96  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 49  1  0  0  0
 41 42  1  0  0  0
 41 97  1  0  0  0
 42 43  1  0  0  0
 42 98  1  0  0  0
 42 99  1  0  0  0
 43 44  2  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44100  1  0  0  0
 45 46  2  0  0  0
 45101  1  0  0  0
 46 47  1  0  0  0
 46102  1  0  0  0
 47 48  2  0  0  0
 47103  1  0  0  0
 48104  1  0  0  0
 49 50  1  0  0  0
 49105  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 53  2  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53106  1  0  0  0
 54 55  2  0  0  0
 54107  1  0  0  0
 55 56  1  0  0  0
 55 58  1  0  0  0
 56 57  2  0  0  0
 56108  1  0  0  0
 57109  1  0  0  0
M  END

>  <Chemical Name>
Peptide analogue, 26

>  <PubChem CID>
25138132

>  <Formula>
C41H51FN10O6

>  <Molecular Weight>
798.921000

>  <IUPAC Name>
N-[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C41H51FN10O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33+,34-/m0/s1

>  <InChI Key>
CSDUUNOZBMGMHZ-HVRNLMOBSA-N

