
 MA2029

 87 87  0  0  0  0  0  0  0  0999 V2000
    4.0402    0.7034   -2.5037 C   0  0  0  0  0
    3.7145    1.9408   -1.6790 C   0  0  0  0  0
    4.4196    1.9287   -0.4112 N   0  0  0  0  0
    4.2895    2.9554    0.4695 C   0  0  0  0  0
    3.5569    3.9017    0.2051 O   0  0  0  0  0
    5.0641    2.9713    1.7627 C   0  0  0  0  0
    4.6774    1.8261    2.7231 C   0  0  0  0  0
    3.2172    1.8571    3.1393 C   0  0  0  0  0
    2.2254    1.2658    2.3381 C   0  0  0  0  0
    0.8510    1.2497    2.7300 C   0  0  0  0  0
    0.5213    1.8865    3.9797 C   0  0  0  0  0
    1.5294    2.4732    4.7508 C   0  0  0  0  0
    2.8565    2.4542    4.3457 C   0  0  0  0  0
   -0.7306    1.9573    4.4886 O   0  0  0  0  0
   -0.2155    0.5484    1.8211 C   0  0  0  0  0
    0.3956   -0.0652    0.5312 C   0  0  0  0  0
   -0.8691   -0.6402    2.5733 C   0  0  0  0  0
   -1.2799    1.5625    1.3303 C   0  0  0  0  0
    6.4948    2.9191    1.4596 N   0  0  0  0  0
    7.2971    4.0219    1.5259 C   0  0  0  0  0
    6.8142    5.1019    1.8317 O   0  0  0  0  0
    8.7844    3.9402    1.1647 C   0  0  0  0  0
    9.0737    4.6781   -0.1833 C   0  0  0  0  0
   10.5671    4.6521   -0.5484 C   0  0  0  0  0
    8.2828    4.0322   -1.3374 C   0  0  0  0  0
    9.6050    4.4660    2.2839 N   0  0  0  0  0
    9.4774    5.8773    2.6561 C   0  0  0  0  0
   10.5205    3.7025    2.9965 C   0  0  0  0  0
   11.1604    4.2285    3.8983 O   0  0  0  0  0
   10.8326    2.2361    2.6958 C   0  0  0  0  0
    9.6261    1.3301    3.0937 C   0  0  0  0  0
    9.8357   -0.1449    2.8616 C   0  0  0  0  0
    8.9889   -0.8408    1.9784 C   0  0  0  0  0
    9.1933   -2.2007    1.7318 C   0  0  0  0  0
   10.2359   -2.8792    2.3681 C   0  0  0  0  0
   11.0732   -2.1990    3.2573 C   0  0  0  0  0
   10.8752   -0.8370    3.5073 C   0  0  0  0  0
   10.4346   -4.1971    2.1215 F   0  0  0  0  0
   11.3054    2.1585    1.2972 N   0  0  0  0  0
   11.8387    0.8700    0.8588 C   0  0  0  0  0
    1.0288    3.8979   -3.2931 Cl  0  0  0  0  0
    3.4941    0.7480   -3.4684 H   0  0  0  0  0
    3.7323   -0.2114   -1.9544 H   0  0  0  0  0
    5.1315    0.6608   -2.7098 H   0  0  0  0  0
    2.6191    1.9761   -1.4935 H   0  0  0  0  0
    4.0135    2.8425   -2.2575 H   0  0  0  0  0
    5.0431    1.1398   -0.1809 H   0  0  0  0  0
    4.8109    3.9228    2.2838 H   0  0  0  0  0
    5.3113    1.9423    3.6302 H   0  0  0  0  0
    4.9260    0.8262    2.3034 H   0  0  0  0  0
    2.5513    0.8047    1.4216 H   0  0  0  0  0
    1.2742    2.9488    5.6896 H   0  0  0  0  0
    3.6081    2.9131    4.9757 H   0  0  0  0  0
   -1.5318    1.6004    4.1030 H   0  0  0  0  0
    0.8647    0.7175   -0.1035 H   0  0  0  0  0
   -0.3891   -0.5562   -0.0866 H   0  0  0  0  0
    1.1500   -0.8455    0.7721 H   0  0  0  0  0
   -1.4013   -0.3732    3.4983 H   0  0  0  0  0
   -0.0930   -1.3839    2.8560 H   0  0  0  0  0
   -1.6132   -1.1526    1.9241 H   0  0  0  0  0
   -0.7932    2.3691    0.7403 H   0  0  0  0  0
   -2.0233    1.0583    0.6741 H   0  0  0  0  0
   -1.8607    2.0563    2.1226 H   0  0  0  0  0
    6.8920    2.0307    1.1192 H   0  0  0  0  0
    9.0250    2.8896    0.9458 H   0  0  0  0  0
    8.7669    5.7426   -0.1050 H   0  0  0  0  0
   10.9133    3.6133   -0.7231 H   0  0  0  0  0
   11.1802    5.1180    0.2498 H   0  0  0  0  0
   10.7413    5.2212   -1.4854 H   0  0  0  0  0
    8.5708    2.9638   -1.4575 H   0  0  0  0  0
    8.4889    4.5581   -2.2932 H   0  0  0  0  0
    7.1890    4.0807   -1.1530 H   0  0  0  0  0
    8.7705    6.4378    2.0173 H   0  0  0  0  0
    9.1292    5.9624    3.7083 H   0  0  0  0  0
   10.4608    6.3835    2.5537 H   0  0  0  0  0
   11.6779    1.9312    3.3608 H   0  0  0  0  0
    8.7029    1.6411    2.5843 H   0  0  0  0  0
    9.4258    1.4747    4.1787 H   0  0  0  0  0
    8.1832   -0.3267    1.4702 H   0  0  0  0  0
    8.5452   -2.7255    1.0420 H   0  0  0  0  0
   11.8801   -2.7266    3.7502 H   0  0  0  0  0
   11.5350   -0.3212    4.1934 H   0  0  0  0  0
   12.1049    2.8327    1.2148 H   0  0  0  0  0
   11.0159    0.1767    0.6076 H   0  0  0  0  0
   12.5297    0.4368    1.6136 H   0  0  0  0  0
   12.4035    1.0118   -0.0869 H   0  0  0  0  0
    0.5566    3.6029   -2.0349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
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  4  6  1  0  0  0
  4  5  2  0  0  0
  6 19  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
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 41 87  1  0  0  0
M  END

>  <Chemical Name>
MA2029

>  <PubChem CID>
73755070

>  <Formula>
C31H46ClFN4O4

>  <Molecular Weight>
593.181000

>  <IUPAC Name>
(2S)-N-[(2S)-3-(3-tert-butyl-4-hydroxyphenyl)-1-(ethylamino)-1-oxopropan-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCNC(=O)C(CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=C(C=C2)F)NC.Cl

>  <Isomeric SMILES>
CCNC(=O)[C@H](CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=C(C=C2)F)NC.Cl

>  <InChI Std. ID>
InChI=1S/C31H45FN4O4.ClH/c1-9-34-28(38)24(18-21-12-15-26(37)23(16-21)31(4,5)6)35-29(39)27(19(2)3)36(8)30(40)25(33-7)17-20-10-13-22(32)14-11-20;/h10-16,19,24-25,27,33,37H,9,17-18H2,1-8H3,(H,34,38)(H,35,39);1H/t24-,25-,27-;/m0./s1

>  <InChI Key>
AMSDRHOIAWZBTJ-PBQYMGKRSA-N

