
 CHEMBL2208080

 71 72  0  0  0  0  0  0  0  0999 V2000
    6.6735    1.2110    5.8420 C   0  0  0  0  0
    6.3169    2.6805    6.1581 C   0  0  0  0  0
    5.0323    2.7133    7.0134 C   0  0  0  0  0
    7.4607    3.2449    7.0328 C   0  0  0  0  0
    6.0965    3.4588    4.8454 C   0  0  0  0  0
    5.0986    3.0607    3.9346 C   0  0  0  0  0
    4.9034    3.7296    2.7169 C   0  0  0  0  0
    5.6954    4.8307    2.3861 C   0  0  0  0  0
    6.6872    5.2469    3.2785 C   0  0  0  0  0
    6.8803    4.5699    4.4887 C   0  0  0  0  0
    5.5298    5.4884    1.0618 C   0  0  0  0  0
    5.2725    4.8247    0.0633 O   0  0  0  0  0
    5.7333    6.8498    1.0174 N   0  0  0  0  0
    5.6337    7.6266   -0.2223 C   0  0  0  0  0
    5.0905    9.0394    0.0326 C   0  0  0  0  0
    3.6050    9.0516    0.4143 C   0  0  0  0  0
    3.0430   10.4766    0.4273 C   0  0  0  0  0
    3.6514   11.2148    1.5260 N   0  0  0  0  0
    3.8139   12.4778    1.4399 C   0  0  0  0  0
    3.5163   13.3454    0.4455 N   0  0  0  0  0
    4.3512   13.1512    2.4793 N   0  0  0  0  0
    7.0005    7.6982   -0.9574 C   0  0  0  0  0
    7.4984    8.7467   -1.3599 O   0  0  0  0  0
    7.5485    6.4721   -1.2600 N   0  0  0  0  0
    8.7206    6.3246   -2.1409 C   0  0  0  0  0
   10.0160    6.3333   -1.3095 C   0  0  0  0  0
   11.2971    6.1905   -2.0988 C   0  0  0  0  0
   11.9397    4.9457   -2.1689 C   0  0  0  0  0
   13.0872    4.7785   -2.9445 C   0  0  0  0  0
   13.6142    5.8574   -3.6506 C   0  0  0  0  0
   12.9946    7.1037   -3.5768 C   0  0  0  0  0
   11.8383    7.2686   -2.8082 C   0  0  0  0  0
    8.5663    5.0583   -3.0199 C   0  0  0  0  0
    9.3286    4.7432   -3.9285 O   0  0  0  0  0
    7.5107    4.2293   -2.7386 N   0  0  0  0  0
    7.5646    1.1485    5.2063 H   0  0  0  0  0
    5.8612    0.6898    5.3240 H   0  0  0  0  0
    6.8805    0.6483    6.7603 H   0  0  0  0  0
    4.1912    2.2186    6.5159 H   0  0  0  0  0
    4.7288    3.7440    7.2310 H   0  0  0  0  0
    5.1833    2.2019    7.9718 H   0  0  0  0  0
    8.4227    3.2143    6.5076 H   0  0  0  0  0
    7.5803    2.6624    7.9543 H   0  0  0  0  0
    7.2663    4.2818    7.3310 H   0  0  0  0  0
    4.4606    2.2052    4.1553 H   0  0  0  0  0
    4.1361    3.3816    2.0294 H   0  0  0  0  0
    7.3546    6.0736    3.0344 H   0  0  0  0  0
    7.6781    4.9283    5.1348 H   0  0  0  0  0
    5.9425    7.3587    1.8671 H   0  0  0  0  0
    4.9540    7.1030   -0.9075 H   0  0  0  0  0
    5.2115    9.6407   -0.8775 H   0  0  0  0  0
    5.6824    9.5315    0.8144 H   0  0  0  0  0
    3.4635    8.5807    1.3945 H   0  0  0  0  0
    3.0358    8.4632   -0.3155 H   0  0  0  0  0
    1.9600   10.4323    0.5843 H   0  0  0  0  0
    3.2197   10.9317   -0.5534 H   0  0  0  0  0
    3.3311   12.9230   -0.4506 H   0  0  0  0  0
    4.2158   14.0775    0.3589 H   0  0  0  0  0
    4.4105   12.5396    3.2879 H   0  0  0  0  0
    3.8279   13.9892    2.7060 H   0  0  0  0  0
    7.1784    5.6514   -0.7897 H   0  0  0  0  0
    8.7242    7.1722   -2.8377 H   0  0  0  0  0
    9.9716    5.5426   -0.5489 H   0  0  0  0  0
   10.0742    7.2712   -0.7390 H   0  0  0  0  0
   11.5276    4.0846   -1.6477 H   0  0  0  0  0
   13.5563    3.8007   -3.0129 H   0  0  0  0  0
   14.4980    5.7221   -4.2667 H   0  0  0  0  0
   13.4026    7.9433   -4.1334 H   0  0  0  0  0
   11.3622    8.2487   -2.7734 H   0  0  0  0  0
    6.6599    4.6045   -2.3374 H   0  0  0  0  0
    7.3933    3.4653   -3.3929 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 33  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 26 64  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 31 32  2  0  0  0
 31 68  1  0  0  0
 32 69  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208080

>  <PubChem CID>
71463256

>  <Formula>
C26H36N6O3

>  <Molecular Weight>
480.613000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-tert-butylbenzamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N

>  <InChI Std. ID>
InChI=1S/C26H36N6O3/c1-26(2,3)19-13-11-18(12-14-19)23(34)31-20(10-7-15-30-25(28)29)24(35)32-21(22(27)33)16-17-8-5-4-6-9-17/h4-6,8-9,11-14,20-21H,7,10,15-16H2,1-3H3,(H2,27,33)(H,31,34)(H,32,35)(H4,28,29,30)/t20-,21-/m0/s1

>  <InChI Key>
HRPSMQBGSBYGPN-SFTDATJTSA-N

