
 PD157672

 89 90  0  0  0  0  0  0  0  0999 V2000
    9.0785    0.3655    4.8459 C   0  0  0  0  0
    7.8223   -0.0939    4.0940 C   0  0  0  0  0
    8.0572   -1.4144    3.3478 C   0  0  0  0  0
    6.7062   -0.3215    5.1280 C   0  0  0  0  0
    7.3239    0.9394    3.1978 O   0  0  0  0  0
    8.1016    1.3977    2.1857 C   0  0  0  0  0
    9.2369    1.0242    1.9314 O   0  0  0  0  0
    7.4243    2.3257    1.4546 N   0  0  0  0  0
    7.9709    2.8809    0.2098 C   0  0  0  0  0
    7.9460    1.8177   -0.9101 C   0  0  0  0  0
    8.7710    2.1563   -2.1305 C   0  0  0  0  0
    8.3107    3.0841   -3.0729 C   0  0  0  0  0
    9.0655    3.3823   -4.2080 C   0  0  0  0  0
   10.2767    2.7325   -4.4294 C   0  0  0  0  0
   10.7379    1.7927   -3.5100 C   0  0  0  0  0
    9.9946    1.5124   -2.3612 C   0  0  0  0  0
    7.0849    4.0786   -0.1956 C   0  0  0  0  0
    5.8673    3.9530   -0.3387 O   0  0  0  0  0
    7.7292    5.2817   -0.3677 N   0  0  0  0  0
    7.1037    6.5437   -0.8459 C   0  0  0  0  0
    6.6637    6.3686   -2.3131 C   0  0  0  0  0
    5.8866    7.0016    0.0016 C   0  0  0  0  0
    6.1244    7.1674    1.4864 C   0  0  0  0  0
    6.5573    8.3905    2.0152 C   0  0  0  0  0
    6.7521    8.5377    3.3900 C   0  0  0  0  0
    6.5223    7.4647    4.2492 C   0  0  0  0  0
    6.0920    6.2445    3.7357 C   0  0  0  0  0
    5.8876    6.0996    2.3637 C   0  0  0  0  0
    8.2328    7.6296   -0.8248 C   0  0  0  0  0
    9.3474    7.3810   -0.3592 O   0  0  0  0  0
    7.9270    8.8627   -1.3810 N   0  0  0  0  0
    8.8888    9.9520   -1.3665 C   0  0  0  0  0
    8.6566   10.9791   -2.4789 C   0  0  0  0  0
    7.4074   11.8585   -2.3287 C   0  0  0  0  0
    7.4570   12.7696   -1.1001 C   0  0  0  0  0
    6.2374   13.6932   -1.0129 C   0  0  0  0  0
    6.2572   14.4849    0.2970 C   0  0  0  0  0
    5.0226   15.3667    0.4589 C   0  0  0  0  0
    5.0001   15.9857    1.7684 N   0  0  0  0  0
    5.5320   17.2143    2.0078 C   0  0  0  0  0
    6.0598   17.9372    1.1772 O   0  0  0  0  0
    5.3993   17.5977    3.3020 N   0  0  0  0  0
    8.8984    1.3191    5.3538 H   0  0  0  0  0
    9.9290    0.5216    4.1769 H   0  0  0  0  0
    9.3873   -0.3735    5.5941 H   0  0  0  0  0
    8.8687   -1.3361    2.6189 H   0  0  0  0  0
    7.1612   -1.7108    2.7906 H   0  0  0  0  0
    8.3148   -2.2234    4.0410 H   0  0  0  0  0
    6.4692    0.6067    5.6595 H   0  0  0  0  0
    6.9891   -1.0790    5.8686 H   0  0  0  0  0
    5.7800   -0.6486    4.6419 H   0  0  0  0  0
    6.4446    2.4587    1.6697 H   0  0  0  0  0
    8.9964    3.2103    0.4121 H   0  0  0  0  0
    6.9145    1.6203   -1.2313 H   0  0  0  0  0
    8.3017    0.8557   -0.5181 H   0  0  0  0  0
    7.3484    3.5708   -2.9405 H   0  0  0  0  0
    8.7001    4.1118   -4.9257 H   0  0  0  0  0
   10.8561    2.9508   -5.3224 H   0  0  0  0  0
   11.6746    1.2717   -3.6902 H   0  0  0  0  0
   10.3700    0.7722   -1.6567 H   0  0  0  0  0
    8.7179    5.3571   -0.1331 H   0  0  0  0  0
    7.5273    6.1768   -2.9608 H   0  0  0  0  0
    6.1633    7.2640   -2.6986 H   0  0  0  0  0
    5.9659    5.5340   -2.4324 H   0  0  0  0  0
    5.0510    6.3027   -0.1337 H   0  0  0  0  0
    5.4996    7.9554   -0.3824 H   0  0  0  0  0
    6.7407    9.2428    1.3663 H   0  0  0  0  0
    7.0843    9.4909    3.7923 H   0  0  0  0  0
    6.6767    7.5795    5.3185 H   0  0  0  0  0
    5.9106    5.4052    4.4019 H   0  0  0  0  0
    5.5310    5.1452    1.9835 H   0  0  0  0  0
    6.9647    9.0821   -1.5988 H   0  0  0  0  0
    9.8921    9.5279   -1.4874 H   0  0  0  0  0
    8.8550   10.4107   -0.3740 H   0  0  0  0  0
    8.5993   10.4572   -3.4424 H   0  0  0  0  0
    9.5349   11.6353   -2.5316 H   0  0  0  0  0
    6.5085   11.2329   -2.2963 H   0  0  0  0  0
    7.3216   12.4829   -3.2275 H   0  0  0  0  0
    8.3690   13.3786   -1.1298 H   0  0  0  0  0
    7.5030   12.1599   -0.1917 H   0  0  0  0  0
    5.3186   13.0971   -1.0684 H   0  0  0  0  0
    6.2293   14.3830   -1.8656 H   0  0  0  0  0
    7.1615   15.1043    0.3436 H   0  0  0  0  0
    6.3133   13.7868    1.1420 H   0  0  0  0  0
    4.1080   14.7706    0.3744 H   0  0  0  0  0
    4.9993   16.1417   -0.3151 H   0  0  0  0  0
    4.5510   15.5022    2.5303 H   0  0  0  0  0
    5.4381   16.8920    4.0207 H   0  0  0  0  0
    5.8712   18.4666    3.5181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 10 55  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 13 14  2  0  0  0
 13 57  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 15 16  2  0  0  0
 15 59  1  0  0  0
 16 60  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 20 29  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 25 26  2  0  0  0
 25 68  1  0  0  0
 26 27  1  0  0  0
 26 69  1  0  0  0
 27 28  2  0  0  0
 27 70  1  0  0  0
 28 71  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 72  1  0  0  0
 32 33  1  0  0  0
 32 73  1  0  0  0
 32 74  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 34 78  1  0  0  0
 35 36  1  0  0  0
 35 79  1  0  0  0
 35 80  1  0  0  0
 36 37  1  0  0  0
 36 81  1  0  0  0
 36 82  1  0  0  0
 37 38  1  0  0  0
 37 83  1  0  0  0
 37 84  1  0  0  0
 38 39  1  0  0  0
 38 85  1  0  0  0
 38 86  1  0  0  0
 39 40  1  0  0  0
 39 87  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 88  1  0  0  0
 42 89  1  0  0  0
M  END

>  <Chemical Name>
PD157672

>  <PubChem CID>
5311350

>  <Formula>
C32H47N5O5

>  <Molecular Weight>
581.758000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(2R)-1-[7-(carbamoylamino)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)(CC2=CC=CC=C2)C(=O)NCCCCCCCNC(=O)N

>  <Isomeric SMILES>
C[C@@](CC1=CC=CC=C1)(C(=O)NCCCCCCCNC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C32H47N5O5/c1-31(2,3)42-30(41)36-26(22-24-16-10-8-11-17-24)27(38)37-32(4,23-25-18-12-9-13-19-25)28(39)34-20-14-6-5-7-15-21-35-29(33)40/h8-13,16-19,26H,5-7,14-15,20-23H2,1-4H3,(H,34,39)(H,36,41)(H,37,38)(H3,33,35,40)/t26-,32+/m0/s1

>  <InChI Key>
BYVRLIUFCGUMSP-XYFQYJLHSA-N

