
 CHEMBL328055

 63 64  0  0  0  0  0  0  0  0999 V2000
    4.2570   -1.7539   -0.7650 C   0  0  0  0  0
    5.0227   -1.3846   -2.0420 C   0  0  0  0  0
    6.3863   -2.0794   -2.1082 C   0  0  0  0  0
    4.1796   -1.8232   -3.2498 C   0  0  0  0  0
    5.1968    0.0476   -2.2099 O   0  0  0  0  0
    5.7913    0.7889   -1.2511 C   0  0  0  0  0
    6.1045    0.4179   -0.1326 O   0  0  0  0  0
    5.9582    2.0567   -1.7064 N   0  0  0  0  0
    6.4950    3.1383   -0.8792 C   0  0  0  0  0
    7.2452    4.1879   -1.7153 C   0  0  0  0  0
    8.4794    3.6779   -2.4013 C   0  0  0  0  0
    8.5490    3.1518   -3.6777 C   0  0  0  0  0
    9.8576    2.8621   -3.9552 N   0  0  0  0  0
   10.6565    3.1983   -2.8889 C   0  0  0  0  0
   12.0460    3.1034   -2.7403 C   0  0  0  0  0
   12.5996    3.5330   -1.5311 C   0  0  0  0  0
   11.7928    4.0339   -0.5130 C   0  0  0  0  0
   10.4049    4.1236   -0.6795 C   0  0  0  0  0
    9.8196    3.7005   -1.8913 C   0  0  0  0  0
    5.3194    3.8207   -0.1364 C   0  0  0  0  0
    5.1471    5.0384   -0.1242 O   0  0  0  0  0
    4.4984    2.9725    0.5783 N   0  0  0  0  0
    3.4141    3.5086    1.3799 C   0  0  0  0  0
    2.7311    2.3911    2.1647 C   0  0  0  0  0
    3.3555    1.7133    2.9819 O   0  0  0  0  0
    1.4250    2.0821    1.9268 N   0  0  0  0  0
    0.5490    2.5301    0.8377 C   0  0  0  0  0
    0.9413    1.8796   -0.4881 C   0  0  0  0  0
    0.1243    2.4578   -1.6042 C   0  0  0  0  0
   -0.6668    3.3828   -1.5269 O   0  0  0  0  0
    0.3757    1.8556   -2.7810 O   0  0  0  0  0
   -0.8711    2.0794    1.2297 C   0  0  0  0  0
   -1.2289    0.9034    1.2165 O   0  0  0  0  0
   -1.6849    3.0418    1.7506 N   0  0  0  0  0
    3.3502   -1.1478   -0.6627 H   0  0  0  0  0
    4.8544   -1.5927    0.1369 H   0  0  0  0  0
    3.9714   -2.8124   -0.7683 H   0  0  0  0  0
    7.0349   -1.7719   -1.2816 H   0  0  0  0  0
    6.9124   -1.8113   -3.0324 H   0  0  0  0  0
    6.2849   -3.1691   -2.0716 H   0  0  0  0  0
    3.1982   -1.3343   -3.2348 H   0  0  0  0  0
    4.0244   -2.9072   -3.2651 H   0  0  0  0  0
    4.6576   -1.5278   -4.1904 H   0  0  0  0  0
    5.5725    2.2592   -2.6159 H   0  0  0  0  0
    7.1629    2.7128   -0.1203 H   0  0  0  0  0
    7.5325    5.0323   -1.0747 H   0  0  0  0  0
    6.5709    4.6067   -2.4752 H   0  0  0  0  0
    7.7811    2.9734   -4.4183 H   0  0  0  0  0
   10.1988    2.4774   -4.8249 H   0  0  0  0  0
   12.6778    2.7167   -3.5335 H   0  0  0  0  0
   13.6759    3.4761   -1.3851 H   0  0  0  0  0
   12.2435    4.3634    0.4199 H   0  0  0  0  0
    9.7901    4.5241    0.1213 H   0  0  0  0  0
    4.8556    2.0436    0.8068 H   0  0  0  0  0
    2.7305    4.0478    0.7211 H   0  0  0  0  0
    3.8236    4.2296    2.0952 H   0  0  0  0  0
    1.1088    1.2799    2.4667 H   0  0  0  0  0
    0.5915    3.6228    0.7819 H   0  0  0  0  0
    0.7848    0.7953   -0.4582 H   0  0  0  0  0
    1.9958    2.0679   -0.7140 H   0  0  0  0  0
   -0.2114    2.3019   -3.4271 H   0  0  0  0  0
   -1.5123    4.0282    1.6105 H   0  0  0  0  0
   -2.6293    2.7619    1.9843 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  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 44  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL328055

>  <PubChem CID>
44326887

>  <Formula>
C22H29N5O7

>  <Molecular Weight>
475.502000

>  <IUPAC Name>
(3S)-4-amino-3-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H29N5O7/c1-22(2,3)34-21(33)27-16(8-12-10-24-14-7-5-4-6-13(12)14)20(32)25-11-17(28)26-15(19(23)31)9-18(29)30/h4-7,10,15-16,24H,8-9,11H2,1-3H3,(H2,23,31)(H,25,32)(H,26,28)(H,27,33)(H,29,30)/t15-,16-/m0/s1

>  <InChI Key>
BXTQBXLSHWQFHF-HOTGVXAUSA-N

