
 CHEMBL330142

 75 76  0  0  0  0  0  0  0  0999 V2000
    0.6616    1.8961    1.7677 C   0  0  0  0  0
    1.5988    2.8267    2.5309 C   0  0  0  0  0
    2.4183    2.0394    3.5535 C   0  0  0  0  0
    2.4682    3.7365    1.6323 C   0  0  0  0  0
    3.5527    3.0816    0.7506 C   0  0  0  0  0
    3.0068    2.7534   -0.6572 C   0  0  0  0  0
    2.8994    3.6019   -1.5423 O   0  0  0  0  0
    2.6249    1.4427   -0.8362 N   0  0  0  0  0
    1.9529    0.9730   -2.0551 C   0  0  0  0  0
    2.0898   -0.5430   -2.1713 C   0  0  0  0  0
    1.4563   -1.0343   -3.4392 C   0  0  0  0  0
    1.2273   -0.3829   -4.4434 O   0  0  0  0  0
    1.1910   -2.3539   -3.3953 O   0  0  0  0  0
    0.4638    1.3562   -1.9488 C   0  0  0  0  0
   -0.3825    0.6569   -1.3977 O   0  0  0  0  0
    0.1535    2.6034   -2.4100 N   0  0  0  0  0
    4.6864    4.0035    0.5798 N   0  0  0  0  0
    5.6955    4.0732    1.5143 C   0  0  0  0  0
    5.7442    3.2822    2.4583 O   0  0  0  0  0
    6.8257    5.0891    1.2392 C   0  0  0  0  0
    7.2231    5.7151    2.5969 C   0  0  0  0  0
    8.4179    6.6236    2.5984 C   0  0  0  0  0
    9.6700    6.2950    3.0859 C   0  0  0  0  0
   10.4965    7.3717    2.9235 N   0  0  0  0  0
    9.8064    8.4202    2.3659 C   0  0  0  0  0
   10.2475    9.7067    2.0317 C   0  0  0  0  0
    9.3140   10.5888    1.4838 C   0  0  0  0  0
    7.9930   10.1968    1.2826 C   0  0  0  0  0
    7.5707    8.9024    1.6154 C   0  0  0  0  0
    8.4937    7.9881    2.1635 C   0  0  0  0  0
    7.8998    4.3150    0.6224 N   0  0  0  0  0
    8.8721    4.8806   -0.1428 C   0  0  0  0  0
    8.8336    6.0048   -0.6049 O   0  0  0  0  0
    9.8796    3.9870   -0.2612 O   0  0  0  0  0
   11.2581    4.3401   -0.5590 C   0  0  0  0  0
   11.7496    3.3522   -1.6239 C   0  0  0  0  0
   11.5252    5.7700   -1.0398 C   0  0  0  0  0
   12.0185    4.0882    0.7488 C   0  0  0  0  0
    0.1839    2.4117    0.9297 H   0  0  0  0  0
   -0.1351    1.5379    2.4301 H   0  0  0  0  0
    1.1771    1.0081    1.3977 H   0  0  0  0  0
    0.9522    3.5072    3.1028 H   0  0  0  0  0
    3.0705    1.3014    3.0771 H   0  0  0  0  0
    1.7565    1.4979    4.2389 H   0  0  0  0  0
    3.0398    2.7110    4.1543 H   0  0  0  0  0
    2.9510    4.4577    2.3069 H   0  0  0  0  0
    1.7996    4.3369    1.0007 H   0  0  0  0  0
    3.9394    2.1656    1.2072 H   0  0  0  0  0
    2.6035    0.8308   -0.0304 H   0  0  0  0  0
    2.3955    1.4776   -2.9218 H   0  0  0  0  0
    1.6087   -1.0391   -1.3193 H   0  0  0  0  0
    3.1460   -0.8332   -2.1814 H   0  0  0  0  0
    0.7705   -2.5504   -4.2589 H   0  0  0  0  0
    0.8858    3.2797   -2.6109 H   0  0  0  0  0
   -0.7918    2.9378   -2.2874 H   0  0  0  0  0
    4.6890    4.6100   -0.2358 H   0  0  0  0  0
    6.4913    5.8645    0.5412 H   0  0  0  0  0
    7.4186    4.9173    3.3273 H   0  0  0  0  0
    6.3627    6.2692    2.9956 H   0  0  0  0  0
   10.0413    5.3808    3.5290 H   0  0  0  0  0
   11.4716    7.4051    3.1851 H   0  0  0  0  0
   11.2765   10.0129    2.1882 H   0  0  0  0  0
    9.6253   11.5941    1.2096 H   0  0  0  0  0
    7.2822   10.9000    0.8566 H   0  0  0  0  0
    6.5396    8.6110    1.4460 H   0  0  0  0  0
    8.1354    3.4157    1.0193 H   0  0  0  0  0
   11.5638    2.3163   -1.3187 H   0  0  0  0  0
   12.8228    3.4671   -1.8142 H   0  0  0  0  0
   11.2153    3.5008   -2.5687 H   0  0  0  0  0
   11.2379    6.5090   -0.2845 H   0  0  0  0  0
   10.9701    5.9928   -1.9572 H   0  0  0  0  0
   12.5904    5.9207   -1.2516 H   0  0  0  0  0
   11.6200    4.7149    1.5526 H   0  0  0  0  0
   13.0890    4.2911    0.6493 H   0  0  0  0  0
   11.8907    3.0503    1.0795 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  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 17  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 53  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 31  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL330142

>  <PubChem CID>
44326759

>  <Formula>
C26H37N5O7

>  <Molecular Weight>
531.610000

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

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C26H37N5O7/c1-14(2)10-19(23(35)29-18(22(27)34)12-21(32)33)30-24(36)20(31-25(37)38-26(3,4)5)11-15-13-28-17-9-7-6-8-16(15)17/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H2,27,34)(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t18-,19+,20+/m1/s1

>  <InChI Key>
DZCBXTWKCFKQPR-AABGKKOBSA-N

