
 CHEMBL68167

 80 81  0  0  0  0  0  0  0  0999 V2000
    0.6987   -2.7759   -8.0301 C   0  0  0  0  0
    1.6318   -1.9969   -7.0940 C   0  0  0  0  0
    1.7868   -2.7760   -5.7745 C   0  0  0  0  0
    2.6098   -2.0422   -4.7212 C   0  0  0  0  0
    2.6484   -2.6931   -3.3489 C   0  0  0  0  0
    2.0992   -2.1582   -2.3841 O   0  0  0  0  0
    3.3812   -3.8417   -3.1523 N   0  0  0  0  0
    3.5268   -4.8211   -4.1651 N   0  0  0  0  0
    4.9130   -5.1180   -4.5884 C   0  0  0  0  0
    5.7958   -3.8608   -4.6960 C   0  0  0  0  0
    7.1460   -4.0964   -5.3295 C   0  0  0  0  0
    7.3033   -3.9860   -6.7177 C   0  0  0  0  0
    8.5567   -4.1688   -7.3025 C   0  0  0  0  0
    9.6608   -4.4704   -6.5075 C   0  0  0  0  0
    9.5123   -4.5922   -5.1271 C   0  0  0  0  0
    8.2607   -4.4058   -4.5394 C   0  0  0  0  0
    5.4908   -6.0832   -3.5337 C   0  0  0  0  0
    5.8165   -5.6985   -2.4047 O   0  0  0  0  0
    5.5254   -7.4298   -3.7519 N   0  0  0  0  0
    5.2840   -8.1803   -4.9760 C   0  0  0  0  0
    6.5988   -8.5218   -5.6718 C   0  0  0  0  0
    7.0712   -7.8009   -6.5494 O   0  0  0  0  0
    7.3026   -9.6177   -5.2579 N   0  0  0  0  0
    6.8734  -10.6431   -4.3401 C   0  0  0  0  0
    2.5012   -5.7422   -4.3705 C   0  0  0  0  0
    2.5566   -6.6640   -5.1722 O   0  0  0  0  0
    1.4273   -5.4870   -3.5709 O   0  0  0  0  0
    0.2138   -6.2774   -3.6451 C   0  0  0  0  0
    0.4749   -7.7745   -3.4414 C   0  0  0  0  0
   -0.6485   -5.7725   -2.4788 C   0  0  0  0  0
   -0.5165   -5.9999   -4.9620 C   0  0  0  0  0
    2.9418   -1.8398   -7.7482 N   0  0  0  0  0
    3.4285   -0.4557   -7.6910 C   0  0  0  0  0
    4.8138   -0.3433   -8.3464 C   0  0  0  0  0
    5.3428    1.0461   -8.2697 C   0  0  0  0  0
    6.1286    1.6790   -7.3305 C   0  0  0  0  0
    6.3526    2.9848   -7.6809 N   0  0  0  0  0
    5.7246    3.1519   -8.8209 C   0  0  0  0  0
    5.1019    2.0049   -9.2225 N   0  0  0  0  0
    0.5492   -2.2373   -8.9721 H   0  0  0  0  0
   -0.2848   -2.9155   -7.5679 H   0  0  0  0  0
    1.1007   -3.7681   -8.2664 H   0  0  0  0  0
    1.1613   -1.0258   -6.8946 H   0  0  0  0  0
    2.2383   -3.7425   -6.0111 H   0  0  0  0  0
    0.7954   -2.9905   -5.3585 H   0  0  0  0  0
    2.1860   -1.0395   -4.5799 H   0  0  0  0  0
    3.6379   -1.8839   -5.0510 H   0  0  0  0  0
    3.3105   -4.2169   -2.2074 H   0  0  0  0  0
    4.8672   -5.5991   -5.5677 H   0  0  0  0  0
    5.9436   -3.3864   -3.7169 H   0  0  0  0  0
    5.2844   -3.1129   -5.3096 H   0  0  0  0  0
    6.4530   -3.7468   -7.3527 H   0  0  0  0  0
    8.6719   -4.0768   -8.3786 H   0  0  0  0  0
   10.6359   -4.6125   -6.9642 H   0  0  0  0  0
   10.3725   -4.8284   -4.5071 H   0  0  0  0  0
    8.1641   -4.4940   -3.4586 H   0  0  0  0  0
    5.9513   -7.9296   -2.9812 H   0  0  0  0  0
    4.6717   -7.6277   -5.6856 H   0  0  0  0  0
    4.7385   -9.0905   -4.7104 H   0  0  0  0  0
    8.1464   -9.7723   -5.7984 H   0  0  0  0  0
    7.7452  -11.2333   -4.0488 H   0  0  0  0  0
    6.1450  -11.2829   -4.8451 H   0  0  0  0  0
    6.4182  -10.1978   -3.4533 H   0  0  0  0  0
    0.9546   -8.2303   -4.3122 H   0  0  0  0  0
   -0.4601   -8.3207   -3.2726 H   0  0  0  0  0
    1.1376   -7.9431   -2.5859 H   0  0  0  0  0
   -0.8178   -4.6917   -2.5556 H   0  0  0  0  0
   -0.1399   -5.9370   -1.5210 H   0  0  0  0  0
   -1.6210   -6.2742   -2.4438 H   0  0  0  0  0
   -0.6980   -4.9270   -5.0870 H   0  0  0  0  0
   -1.4804   -6.5187   -5.0012 H   0  0  0  0  0
    0.0739   -6.3180   -5.8264 H   0  0  0  0  0
    2.8837   -2.1259   -8.7260 H   0  0  0  0  0
    3.4924   -0.1157   -6.6510 H   0  0  0  0  0
    2.7245    0.2069   -8.2103 H   0  0  0  0  0
    4.7591   -0.6590   -9.3960 H   0  0  0  0  0
    5.5165   -1.0236   -7.8487 H   0  0  0  0  0
    6.5412    1.2642   -6.4192 H   0  0  0  0  0
    5.6864    4.0678   -9.3951 H   0  0  0  0  0
    4.5621    1.8933  -10.0695 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2 32  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8 25  1  0  0  0
  8  9  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 16  2  0  0  0
 15 55  1  0  0  0
 16 56  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 30 69  1  0  0  0
 31 70  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 32 33  1  0  0  0
 32 73  1  0  0  0
 33 34  1  0  0  0
 33 74  1  0  0  0
 33 75  1  0  0  0
 34 35  1  0  0  0
 34 76  1  0  0  0
 34 77  1  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 36 78  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 79  1  0  0  0
 39 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL68167

>  <PubChem CID>
44307251

>  <Formula>
C27H41N7O5

>  <Molecular Weight>
543.669000

>  <IUPAC Name>
tert-butyl N-[4-[2-(1H-imidazol-5-yl)ethylamino]pentanoylamino]-N-[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CCC(=O)NN(C(CC1=CC=CC=C1)C(=O)NCC(=O)NC)C(=O)OC(C)(C)C)NCCC2=CN=CN2

>  <Isomeric SMILES>
CC(CCC(=O)NN(C(CC1=CC=CC=C1)C(=O)NCC(=O)NC)C(=O)OC(C)(C)C)NCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C27H41N7O5/c1-19(30-14-13-21-16-29-18-32-21)11-12-23(35)33-34(26(38)39-27(2,3)4)22(15-20-9-7-6-8-10-20)25(37)31-17-24(36)28-5/h6-10,16,18-19,22,30H,11-15,17H2,1-5H3,(H,28,36)(H,29,32)(H,31,37)(H,33,35)

>  <InChI Key>
KEVKUIQZOLROBW-UHFFFAOYSA-N

