
 DwFwLL-NH2

123127  0  0  0  0  0  0  0  0999 V2000
    1.7159    8.2546   -4.5234 C   0  0  0  0  0
    2.5558    7.1330   -3.9043 C   0  0  0  0  0
    1.7229    5.8530   -3.8448 C   0  0  0  0  0
    3.8704    6.9758   -4.6993 C   0  0  0  0  0
    4.8664    5.9706   -4.1036 C   0  0  0  0  0
    4.5339    4.5030   -4.4308 C   0  0  0  0  0
    4.3047    3.6626   -3.5673 O   0  0  0  0  0
    4.5112    4.1595   -5.7549 N   0  0  0  0  0
    6.2039    6.1912   -4.6646 N   0  0  0  0  0
    7.3841    6.4681   -4.0527 C   0  0  0  0  0
    8.4109    6.2680   -4.7089 O   0  0  0  0  0
    7.4792    7.0941   -2.6432 C   0  0  0  0  0
    6.7226    8.4354   -2.5920 C   0  0  0  0  0
    7.2161    9.3933   -1.4865 C   0  0  0  0  0
    8.5828   10.0046   -1.8125 C   0  0  0  0  0
    6.2041   10.5249   -1.2841 C   0  0  0  0  0
    7.0542    6.1876   -1.5708 N   0  0  0  0  0
    7.7394    5.3421   -0.7531 C   0  0  0  0  0
    7.0671    4.5532   -0.0813 O   0  0  0  0  0
    9.2744    5.3367   -0.6226 C   0  0  0  0  0
    9.9278    4.8192   -1.9089 C   0  0  0  0  0
   11.3378    4.3701   -1.6848 C   0  0  0  0  0
   12.4683    5.1455   -1.8466 C   0  0  0  0  0
   13.5590    4.3894   -1.5140 N   0  0  0  0  0
   13.1680    3.1180   -1.1669 C   0  0  0  0  0
   13.9396    2.0189   -0.7735 C   0  0  0  0  0
   13.2677    0.8340   -0.4640 C   0  0  0  0  0
   11.8795    0.7576   -0.5407 C   0  0  0  0  0
   11.1219    1.8685   -0.9342 C   0  0  0  0  0
   11.7767    3.0749   -1.2585 C   0  0  0  0  0
    9.7223    6.6780   -0.2226 N   0  0  0  0  0
    9.7313    7.1709    1.0489 C   0  0  0  0  0
    9.2951    8.3131    1.2136 O   0  0  0  0  0
   10.2709    6.3557    2.2354 C   0  0  0  0  0
    9.2409    5.3435    2.7561 C   0  0  0  0  0
    9.0035    5.5452    4.2379 C   0  0  0  0  0
    8.1339    6.5550    4.6798 C   0  0  0  0  0
    7.9584    6.7902    6.0436 C   0  0  0  0  0
    8.6490    6.0206    6.9771 C   0  0  0  0  0
    9.5156    5.0167    6.5473 C   0  0  0  0  0
    9.6957    4.7800    5.1836 C   0  0  0  0  0
   11.5595    5.7610    1.8642 N   0  0  0  0  0
   12.7970    6.3396    1.8753 C   0  0  0  0  0
   13.6961    5.7847    1.2359 O   0  0  0  0  0
   13.1291    7.6063    2.6947 C   0  0  0  0  0
   12.3534    8.8582    2.2633 C   0  0  0  0  0
   13.0664   10.1288    2.6198 C   0  0  0  0  0
   12.7800   10.9511    3.6920 C   0  0  0  0  0
   13.6586   11.9994    3.6761 N   0  0  0  0  0
   14.5257   11.8762    2.6161 C   0  0  0  0  0
   15.5877   12.6976    2.2222 C   0  0  0  0  0
   16.3129   12.3191    1.0891 C   0  0  0  0  0
   15.9840   11.1678    0.3781 C   0  0  0  0  0
   14.9160   10.3593    0.7833 C   0  0  0  0  0
   14.1716   10.7167    1.9261 C   0  0  0  0  0
   13.0109    7.2988    4.1220 N   0  0  0  0  0
   13.9752    6.9192    5.0090 C   0  0  0  0  0
   13.5910    6.4361    6.0789 O   0  0  0  0  0
   15.4831    7.1495    4.7492 C   0  0  0  0  0
   16.0321    6.3242    3.5903 C   0  0  0  0  0
   17.4467    5.8904    3.8390 C   0  0  0  0  0
   18.4355    6.2683    3.2339 O   0  0  0  0  0
   17.5545    4.9549    4.7998 O   0  0  0  0  0
   15.7700    8.5948    4.6299 N   0  0  0  0  0
    2.2690    9.1996   -4.5275 H   0  0  0  0  0
    0.7943    8.4124   -3.9527 H   0  0  0  0  0
    1.4381    8.0175   -5.5562 H   0  0  0  0  0
    2.8004    7.4294   -2.8762 H   0  0  0  0  0
    1.5929    5.4139   -4.8395 H   0  0  0  0  0
    0.7277    6.0504   -3.4316 H   0  0  0  0  0
    2.1886    5.1099   -3.1929 H   0  0  0  0  0
    4.3574    7.9608   -4.7287 H   0  0  0  0  0
    3.6408    6.7284   -5.7427 H   0  0  0  0  0
    4.8916    6.0759   -3.0214 H   0  0  0  0  0
    4.5034    4.8335   -6.5073 H   0  0  0  0  0
    4.2467    3.2063   -5.9725 H   0  0  0  0  0
    6.3729    5.7735   -5.5737 H   0  0  0  0  0
    8.5426    7.2931   -2.5243 H   0  0  0  0  0
    5.6546    8.2399   -2.4371 H   0  0  0  0  0
    6.8041    8.9458   -3.5610 H   0  0  0  0  0
    7.2911    8.8416   -0.5427 H   0  0  0  0  0
    8.5413   10.6003   -2.7309 H   0  0  0  0  0
    9.3564    9.2453   -1.9464 H   0  0  0  0  0
    8.9124   10.6630   -1.0010 H   0  0  0  0  0
    6.0847   11.1188   -2.1968 H   0  0  0  0  0
    6.5288   11.1974   -0.4827 H   0  0  0  0  0
    5.2229   10.1264   -1.0066 H   0  0  0  0  0
    6.0612    6.0155   -1.4735 H   0  0  0  0  0
    9.5031    4.6456    0.1946 H   0  0  0  0  0
    9.9345    5.5910   -2.6839 H   0  0  0  0  0
    9.3475    3.9801   -2.3137 H   0  0  0  0  0
   12.5900    6.1770   -2.1485 H   0  0  0  0  0
   14.5135    4.7209   -1.4908 H   0  0  0  0  0
   15.0212    2.0800   -0.7098 H   0  0  0  0  0
   13.8398   -0.0392   -0.1585 H   0  0  0  0  0
   11.3774   -0.1752   -0.2948 H   0  0  0  0  0
   10.0403    1.7895   -0.9925 H   0  0  0  0  0
    9.4274    7.4167   -0.8402 H   0  0  0  0  0
   10.4760    7.0840    3.0209 H   0  0  0  0  0
    9.5635    4.3108    2.5762 H   0  0  0  0  0
    8.2744    5.4581    2.2510 H   0  0  0  0  0
    7.5944    7.1727    3.9638 H   0  0  0  0  0
    7.2870    7.5768    6.3783 H   0  0  0  0  0
    8.5163    6.2049    8.0399 H   0  0  0  0  0
   10.0597    4.4217    7.2769 H   0  0  0  0  0
   10.3856    3.9998    4.8690 H   0  0  0  0  0
   11.5398    4.9695    1.2257 H   0  0  0  0  0
   14.1787    7.7986    2.4752 H   0  0  0  0  0
   11.3688    8.8992    2.7368 H   0  0  0  0  0
   12.1896    8.8438    1.1786 H   0  0  0  0  0
   12.0241   10.8776    4.4631 H   0  0  0  0  0
   13.6774   12.7558    4.3462 H   0  0  0  0  0
   15.8486   13.5939    2.7752 H   0  0  0  0  0
   17.1494   12.9321    0.7610 H   0  0  0  0  0
   16.5652   10.8904   -0.4980 H   0  0  0  0  0
   14.6749    9.4624    0.2205 H   0  0  0  0  0
   12.0893    7.0555    4.4695 H   0  0  0  0  0
   15.9778    6.8310    5.6764 H   0  0  0  0  0
   16.0316    6.8767    2.6451 H   0  0  0  0  0
   15.4357    5.4197    3.4221 H   0  0  0  0  0
   18.5173    4.7700    4.8312 H   0  0  0  0  0
   15.3377    9.0804    5.4173 H   0  0  0  0  0
   15.3308    8.9904    3.7993 H   0  0  0  0  0
  1  2  1  0  0  0
  1 65  1  0  0  0
  1 66  1  0  0  0
  1 67  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 68  1  0  0  0
  3 69  1  0  0  0
  3 70  1  0  0  0
  3 71  1  0  0  0
  4  5  1  0  0  0
  4 72  1  0  0  0
  4 73  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 74  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 75  1  0  0  0
  8 76  1  0  0  0
  9 10  1  0  0  0
  9 77  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 78  1  0  0  0
 13 14  1  0  0  0
 13 79  1  0  0  0
 13 80  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 81  1  0  0  0
 15 82  1  0  0  0
 15 83  1  0  0  0
 15 84  1  0  0  0
 16 85  1  0  0  0
 16 86  1  0  0  0
 16 87  1  0  0  0
 17 18  1  0  0  0
 17 88  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 31  1  0  0  0
 20 21  1  0  0  0
 20 89  1  0  0  0
 21 22  1  0  0  0
 21 90  1  0  0  0
 21 91  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 92  1  0  0  0
 24 25  1  0  0  0
 24 93  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 94  1  0  0  0
 27 28  2  0  0  0
 27 95  1  0  0  0
 28 29  1  0  0  0
 28 96  1  0  0  0
 29 30  2  0  0  0
 29 97  1  0  0  0
 31 32  1  0  0  0
 31 98  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 42  1  0  0  0
 34 35  1  0  0  0
 34 99  1  0  0  0
 35 36  1  0  0  0
 35100  1  0  0  0
 35101  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37102  1  0  0  0
 38 39  2  0  0  0
 38103  1  0  0  0
 39 40  1  0  0  0
 39104  1  0  0  0
 40 41  2  0  0  0
 40105  1  0  0  0
 41106  1  0  0  0
 42 43  1  0  0  0
 42107  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 56  1  0  0  0
 45 46  1  0  0  0
 45108  1  0  0  0
 46 47  1  0  0  0
 46109  1  0  0  0
 46110  1  0  0  0
 47 55  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48111  1  0  0  0
 49 50  1  0  0  0
 49112  1  0  0  0
 50 55  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51113  1  0  0  0
 52 53  2  0  0  0
 52114  1  0  0  0
 53 54  1  0  0  0
 53115  1  0  0  0
 54 55  2  0  0  0
 54116  1  0  0  0
 56 57  1  0  0  0
 56117  1  0  0  0
 57 59  1  0  0  0
 57 58  2  0  0  0
 59 64  1  0  0  0
 59 60  1  0  0  0
 59118  1  0  0  0
 60 61  1  0  0  0
 60119  1  0  0  0
 60120  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63121  1  0  0  0
 64122  1  0  0  0
 64123  1  0  0  0
M  END

>  <Chemical Name>
DwFwLL-NH2

>  <PubChem CID>
44576251

>  <Formula>
C47H59N9O8

>  <Molecular Weight>
878.044000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C47H59N9O8/c1-26(2)18-36(42(49)59)52-44(61)37(19-27(3)4)54-47(64)40(22-30-25-51-35-17-11-9-15-32(30)35)56-45(62)38(20-28-12-6-5-7-13-28)55-46(63)39(53-43(60)33(48)23-41(57)58)21-29-24-50-34-16-10-8-14-31(29)34/h5-17,24-27,33,36-40,50-51H,18-23,48H2,1-4H3,(H2,49,59)(H,52,61)(H,53,60)(H,54,64)(H,55,63)(H,56,62)(H,57,58)/t33-,36-,37-,38-,39+,40+/m0/s1

>  <InChI Key>
AYYVHEGPWNZVTO-YAQHVWCZSA-N

