
 CHEMBL338639

108108  0  0  0  0  0  0  0  0999 V2000
   -1.0012   -0.3310   -0.7669 C   0  0  0  0  0
    0.5114   -0.5695   -0.8207 C   0  0  0  0  0
    0.8510   -1.4045   -2.0539 C   0  0  0  0  0
    1.2484    0.7913   -0.7767 C   0  0  0  0  0
    2.7866    0.6988   -0.6589 C   0  0  0  0  0
    3.4356    0.6531   -2.0642 C   0  0  0  0  0
    3.9066   -0.4165   -2.4773 O   0  0  0  0  0
    3.4281    1.6532   -2.9838 N   0  0  0  0  0
    3.3709    3.1279   -2.9425 C   0  0  0  0  0
    2.1116    3.7177   -2.2889 C   0  0  0  0  0
    2.0034    5.2553   -2.3896 C   0  0  0  0  0
    1.5942    5.7088   -3.7908 C   0  0  0  0  0
    0.9837    5.7732   -1.3703 C   0  0  0  0  0
    4.6869    3.5996   -2.3028 C   0  0  0  0  0
    4.7637    3.7645   -1.0814 O   0  0  0  0  0
    5.8437    3.7196   -3.0117 N   0  0  0  0  0
    6.1263    3.7606   -4.4532 C   0  0  0  0  0
    5.7147    2.5161   -5.2455 C   0  0  0  0  0
    6.4631    2.4320   -6.5822 C   0  0  0  0  0
    5.9865    1.2514   -7.4258 C   0  0  0  0  0
    6.6698    1.2752   -8.7134 N   0  0  0  0  0
    7.7770    0.6617   -8.8759 C   0  0  0  0  0
    8.5117   -0.0706   -8.0103 N   0  0  0  0  0
    8.4011    0.7186  -10.0711 N   0  0  0  0  0
    5.5685    5.0728   -5.0341 C   0  0  0  0  0
    4.5961    5.1337   -5.7773 O   0  0  0  0  0
    6.2081    6.2095   -4.6300 N   0  0  0  0  0
    3.3407    1.7485    0.1990 N   0  0  0  0  0
    3.3200    1.9059    1.5520 C   0  0  0  0  0
    3.3054    3.0683    1.9743 O   0  0  0  0  0
    3.2284    0.7315    2.5493 C   0  0  0  0  0
    1.7688    0.3267    2.7874 C   0  0  0  0  0
    1.5985   -0.6185    3.9561 C   0  0  0  0  0
    1.7303   -0.1514    5.2713 C   0  0  0  0  0
    1.5990   -1.0263    6.3505 C   0  0  0  0  0
    1.3329   -2.3755    6.1268 C   0  0  0  0  0
    1.1979   -2.8506    4.8238 C   0  0  0  0  0
    1.3301   -1.9773    3.7426 C   0  0  0  0  0
    4.0713   -0.3979    2.1490 N   0  0  0  0  0
    5.3641   -0.6697    2.4757 C   0  0  0  0  0
    5.8902   -1.6504    1.9374 O   0  0  0  0  0
    6.1590    0.1740    3.4985 C   0  0  0  0  0
    6.4386    1.6008    3.0123 C   0  0  0  0  0
    7.5693    2.2809    3.7890 C   0  0  0  0  0
    7.7866    3.7148    3.3081 C   0  0  0  0  0
    8.8458    4.3358    4.0990 N   0  0  0  0  0
   10.0568    4.2814    3.7000 C   0  0  0  0  0
   10.5960    3.6905    2.6106 N   0  0  0  0  0
   11.0264    4.8818    4.4231 N   0  0  0  0  0
    5.4903    0.1491    4.8128 N   0  0  0  0  0
   -1.2761    0.2268    0.1346 H   0  0  0  0  0
   -1.5453   -1.2812   -0.7468 H   0  0  0  0  0
   -1.3442    0.2380   -1.6377 H   0  0  0  0  0
    0.7844   -1.1583    0.0619 H   0  0  0  0  0
    0.7470   -0.8217   -2.9749 H   0  0  0  0  0
    0.1914   -2.2761   -2.1298 H   0  0  0  0  0
    1.8720   -1.7899   -1.9966 H   0  0  0  0  0
    0.8541    1.3633    0.0729 H   0  0  0  0  0
    0.9630    1.3499   -1.6727 H   0  0  0  0  0
    3.0337   -0.2506   -0.1823 H   0  0  0  0  0
    3.8548    1.2906   -3.8265 H   0  0  0  0  0
    3.3635    3.4421   -3.9875 H   0  0  0  0  0
    2.0652    3.4512   -1.2330 H   0  0  0  0  0
    1.2250    3.2708   -2.7564 H   0  0  0  0  0
    2.9710    5.7100   -2.1463 H   0  0  0  0  0
    2.3153    5.3850   -4.5438 H   0  0  0  0  0
    1.5341    6.8011   -3.8405 H   0  0  0  0  0
    0.6138    5.3057   -4.0677 H   0  0  0  0  0
   -0.0098    5.3484   -1.5495 H   0  0  0  0  0
    0.9017    6.8644   -1.4204 H   0  0  0  0  0
    1.2860    5.5108   -0.3506 H   0  0  0  0  0
    6.6022    4.0056   -2.4036 H   0  0  0  0  0
    7.2213    3.8363   -4.5072 H   0  0  0  0  0
    4.6411    2.5193   -5.4557 H   0  0  0  0  0
    5.9364    1.6150   -4.6617 H   0  0  0  0  0
    7.5400    2.3425   -6.3943 H   0  0  0  0  0
    6.3218    3.3584   -7.1522 H   0  0  0  0  0
    4.9111    1.3474   -7.6161 H   0  0  0  0  0
    6.1131    0.3029   -6.8932 H   0  0  0  0  0
    8.0131   -0.3739   -7.1847 H   0  0  0  0  0
    8.9584   -0.8578   -8.4666 H   0  0  0  0  0
    7.9311    1.3928  -10.6685 H   0  0  0  0  0
    9.3836    0.9449   -9.9841 H   0  0  0  0  0
    7.0153    6.2113   -4.0220 H   0  0  0  0  0
    5.8723    7.0943   -4.9906 H   0  0  0  0  0
    3.5882    2.6345   -0.2372 H   0  0  0  0  0
    3.6243    1.1284    3.4865 H   0  0  0  0  0
    1.3535   -0.1413    1.8938 H   0  0  0  0  0
    1.1520    1.2170    2.9679 H   0  0  0  0  0
    1.9493    0.8972    5.4642 H   0  0  0  0  0
    1.7098   -0.6543    7.3656 H   0  0  0  0  0
    1.2337   -3.0568    6.9675 H   0  0  0  0  0
    0.9938   -3.9037    4.6489 H   0  0  0  0  0
    1.2282   -2.3697    2.7337 H   0  0  0  0  0
    3.6945   -1.0788    1.5064 H   0  0  0  0  0
    7.1202   -0.3444    3.6169 H   0  0  0  0  0
    5.5440    2.2218    3.1056 H   0  0  0  0  0
    6.6926    1.5805    1.9449 H   0  0  0  0  0
    8.4941    1.7031    3.6724 H   0  0  0  0  0
    7.3407    2.2962    4.8610 H   0  0  0  0  0
    6.8696    4.2963    3.4589 H   0  0  0  0  0
    7.9911    3.7487    2.2321 H   0  0  0  0  0
    9.9883    3.0084    2.1734 H   0  0  0  0  0
   11.5021    3.2846    2.8125 H   0  0  0  0  0
   10.5993    5.4434    5.1547 H   0  0  0  0  0
   11.6341    5.4524    3.8496 H   0  0  0  0  0
    5.3060   -0.8222    5.0695 H   0  0  0  0  0
    6.1239    0.5153    5.5211 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  3 55  1  0  0  0
  3 56  1  0  0  0
  3 57  1  0  0  0
  4  5  1  0  0  0
  4 58  1  0  0  0
  4 59  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  5 60  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 61  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 62  1  0  0  0
 10 11  1  0  0  0
 10 63  1  0  0  0
 10 64  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 65  1  0  0  0
 12 66  1  0  0  0
 12 67  1  0  0  0
 12 68  1  0  0  0
 13 69  1  0  0  0
 13 70  1  0  0  0
 13 71  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 72  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
 17 73  1  0  0  0
 18 19  1  0  0  0
 18 74  1  0  0  0
 18 75  1  0  0  0
 19 20  1  0  0  0
 19 76  1  0  0  0
 19 77  1  0  0  0
 20 21  1  0  0  0
 20 78  1  0  0  0
 20 79  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 80  1  0  0  0
 23 81  1  0  0  0
 24 82  1  0  0  0
 24 83  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 84  1  0  0  0
 27 85  1  0  0  0
 28 29  1  0  0  0
 28 86  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 39  1  0  0  0
 31 32  1  0  0  0
 31 87  1  0  0  0
 32 33  1  0  0  0
 32 88  1  0  0  0
 32 89  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 90  1  0  0  0
 35 36  2  0  0  0
 35 91  1  0  0  0
 36 37  1  0  0  0
 36 92  1  0  0  0
 37 38  2  0  0  0
 37 93  1  0  0  0
 38 94  1  0  0  0
 39 40  1  0  0  0
 39 95  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 50  1  0  0  0
 42 43  1  0  0  0
 42 96  1  0  0  0
 43 44  1  0  0  0
 43 97  1  0  0  0
 43 98  1  0  0  0
 44 45  1  0  0  0
 44 99  1  0  0  0
 44100  1  0  0  0
 45 46  1  0  0  0
 45101  1  0  0  0
 45102  1  0  0  0
 46 47  2  0  0  0
 47 49  1  0  0  0
 47 48  1  0  0  0
 48103  1  0  0  0
 48104  1  0  0  0
 49105  1  0  0  0
 49106  1  0  0  0
 50107  1  0  0  0
 50108  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338639

>  <PubChem CID>
10078455

>  <Formula>
C33H58N12O5

>  <Molecular Weight>
702.906000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

>  <XlogP>
-0.600

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C33H58N12O5/c1-19(2)16-24(29(48)42-23(27(35)46)13-9-15-41-33(38)39)44-30(49)25(17-20(3)4)45-31(50)26(18-21-10-6-5-7-11-21)43-28(47)22(34)12-8-14-40-32(36)37/h5-7,10-11,19-20,22-26H,8-9,12-18,34H2,1-4H3,(H2,35,46)(H,42,48)(H,43,47)(H,44,49)(H,45,50)(H4,36,37,40)(H4,38,39,41)/t22-,23-,24-,25-,26-/m0/s1

>  <InChI Key>
AIAFPQMEAICSMM-LROMGURASA-N

