
 CHEMBL281963

 73 74  0  0  0  0  0  0  0  0999 V2000
    4.3999    1.1827    1.2161 C   0  0  0  0  0
    5.3290    2.1308    0.4571 C   0  0  0  0  0
    5.2352    3.5373    1.0545 C   0  0  0  0  0
    6.7977    1.6563    0.4626 C   0  0  0  0  0
    7.0340    0.2748   -0.1732 C   0  0  0  0  0
    6.5484    0.2286   -1.6394 C   0  0  0  0  0
    6.6254    1.1914   -2.3988 O   0  0  0  0  0
    6.1311   -1.0131   -2.0606 N   0  0  0  0  0
    5.5519   -1.2490   -3.3888 C   0  0  0  0  0
    6.3441   -2.2757   -4.2056 C   0  0  0  0  0
    7.7317   -1.8870   -4.6241 C   0  0  0  0  0
    8.8929   -2.1601   -3.9252 C   0  0  0  0  0
    9.9588   -1.8323   -4.7175 N   0  0  0  0  0
    9.5221   -1.3444   -5.9258 C   0  0  0  0  0
   10.2528   -0.9545   -7.0553 C   0  0  0  0  0
    9.5375   -0.4951   -8.1636 C   0  0  0  0  0
    8.1472   -0.4185   -8.1363 C   0  0  0  0  0
    7.4312   -0.8278   -7.0038 C   0  0  0  0  0
    8.1274   -1.3130   -5.8770 C   0  0  0  0  0
    4.1668   -1.8730   -3.1127 C   0  0  0  0  0
    4.0319   -3.0668   -2.8766 O   0  0  0  0  0
    3.1171   -0.9949   -2.9648 N   0  0  0  0  0
    1.7645   -1.4767   -2.6147 C   0  0  0  0  0
    1.7142   -1.9713   -1.1687 C   0  0  0  0  0
    0.4366   -2.7096   -0.8912 C   0  0  0  0  0
   -0.2256   -3.3586   -1.6816 O   0  0  0  0  0
    0.0920   -2.6411    0.4105 O   0  0  0  0  0
    0.7396   -0.3516   -2.8112 C   0  0  0  0  0
   -0.4163   -0.3359   -2.4379 O   0  0  0  0  0
    1.2202    0.6907   -3.5278 O   0  0  0  0  0
    8.4580   -0.0616   -0.1839 N   0  0  0  0  0
    9.1259   -0.4430    0.9584 C   0  0  0  0  0
    8.5803   -0.5322    2.0520 O   0  0  0  0  0
   10.6029   -0.7170    0.7263 C   0  0  0  0  0
   11.2560   -1.5833    1.8165 C   0  0  0  0  0
   10.6016   -2.9644    1.9153 C   0  0  0  0  0
   12.7498   -1.7493    1.5228 C   0  0  0  0  0
    4.3402    0.2056    0.7272 H   0  0  0  0  0
    3.3825    1.5872    1.2556 H   0  0  0  0  0
    4.7422    1.0303    2.2453 H   0  0  0  0  0
    4.9764    2.1950   -0.5788 H   0  0  0  0  0
    5.4571    3.5315    2.1269 H   0  0  0  0  0
    4.2280    3.9458    0.9190 H   0  0  0  0  0
    5.9381    4.2196    0.5648 H   0  0  0  0  0
    7.1611    1.6453    1.4988 H   0  0  0  0  0
    7.4135    2.4009   -0.0598 H   0  0  0  0  0
    6.5167   -0.4954    0.4103 H   0  0  0  0  0
    6.1129   -1.7833   -1.4006 H   0  0  0  0  0
    5.4384   -0.3067   -3.9375 H   0  0  0  0  0
    5.7724   -2.5258   -5.1090 H   0  0  0  0  0
    6.4264   -3.2171   -3.6443 H   0  0  0  0  0
    9.0476   -2.6173   -2.9573 H   0  0  0  0  0
   10.9302   -1.9782   -4.4799 H   0  0  0  0  0
   11.3357   -1.0194   -7.0816 H   0  0  0  0  0
   10.0749   -0.1956   -9.0607 H   0  0  0  0  0
    7.6107   -0.0505   -9.0072 H   0  0  0  0  0
    6.3468   -0.7791   -7.0053 H   0  0  0  0  0
    3.1989   -0.0377   -3.2983 H   0  0  0  0  0
    1.5143   -2.2725   -3.3260 H   0  0  0  0  0
    1.8045   -1.1239   -0.4801 H   0  0  0  0  0
    2.5287   -2.6675   -0.9474 H   0  0  0  0  0
   -0.7384   -3.1593    0.4690 H   0  0  0  0  0
    0.4391    1.2830   -3.6195 H   0  0  0  0  0
    8.9866    0.1641   -1.0202 H   0  0  0  0  0
   11.1056    0.2578    0.6847 H   0  0  0  0  0
   10.7273   -1.1952   -0.2529 H   0  0  0  0  0
   11.1527   -1.0832    2.7879 H   0  0  0  0  0
   10.5754   -3.4618    0.9401 H   0  0  0  0  0
    9.5745   -2.8935    2.2856 H   0  0  0  0  0
   11.1509   -3.6082    2.6105 H   0  0  0  0  0
   12.9111   -2.2652    0.5696 H   0  0  0  0  0
   13.2386   -2.3356    2.3085 H   0  0  0  0  0
   13.2507   -0.7771    1.4717 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 20  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 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 19  2  0  0  0
 18 57  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 62  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL281963

>  <PubChem CID>
44279479

>  <Formula>
C26H36N4O7

>  <Molecular Weight>
516.595000

>  <IUPAC Name>
(2R)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]propanoyl]amino]butanedioic acid

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)CC(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)O)C(=O)O)NC(=O)CC(C)C

>  <InChI Std. ID>
InChI=1S/C26H36N4O7/c1-14(2)9-19(28-22(31)10-15(3)4)24(34)29-20(25(35)30-21(26(36)37)12-23(32)33)11-16-13-27-18-8-6-5-7-17(16)18/h5-8,13-15,19-21,27H,9-12H2,1-4H3,(H,28,31)(H,29,34)(H,30,35)(H,32,33)(H,36,37)/t19-,20+,21+/m0/s1

>  <InChI Key>
BGAFRSMYVYPPOT-PWRODBHTSA-N

