
 CHEMBL328422

117120  0  0  0  0  0  0  0  0999 V2000
   -3.5770    0.3427   -2.1595 C   0  0  0  0  0
   -2.9015    0.6941   -3.4566 C   0  0  0  0  0
   -2.1341   -0.2415   -4.1789 C   0  0  0  0  0
   -1.4780    0.1369   -5.3694 C   0  0  0  0  0
   -1.6170    1.4560   -5.8316 C   0  0  0  0  0
   -2.4011    2.3752   -5.1400 C   0  0  0  0  0
   -3.0248    2.0017   -3.9523 C   0  0  0  0  0
   -0.4982   -0.7578   -6.0803 C   0  0  0  0  0
   -2.1517   -1.5991   -3.7826 N   0  0  0  0  0
   -1.3134   -2.0634   -2.7825 C   0  0  0  0  0
   -0.4905   -1.4071   -2.1634 O   0  0  0  0  0
   -1.4830   -3.4278   -2.6429 N   0  0  0  0  0
   -0.5992   -4.2389   -1.8364 C   0  0  0  0  0
   -0.9123   -4.2258   -0.3427 C   0  0  0  0  0
   -2.2242   -4.9358    0.0071 C   0  0  0  0  0
   -2.3158   -5.1753    1.5198 C   0  0  0  0  0
   -3.7013   -5.6310    1.9922 C   0  0  0  0  0
   -4.7316   -4.4670    1.9633 C   0  0  0  0  0
   -4.4406   -3.2918    2.1600 O   0  0  0  0  0
   -6.0286   -4.9136    1.8892 N   0  0  0  0  0
   -7.2504   -4.1084    2.0076 C   0  0  0  0  0
   -7.2752   -3.2081    3.2436 C   0  0  0  0  0
   -7.3968   -4.0812    4.4575 C   0  0  0  0  0
   -8.4396   -4.4982    4.9201 O   0  0  0  0  0
   -6.2096   -4.4600    4.9655 O   0  0  0  0  0
   -7.6432   -3.4347    0.6600 C   0  0  0  0  0
   -7.0293   -3.6487   -0.3887 O   0  0  0  0  0
   -8.8473   -2.7564    0.6524 N   0  0  0  0  0
   -9.3351   -2.0323   -0.5366 C   0  0  0  0  0
  -10.8521   -2.2263   -0.7008 C   0  0  0  0  0
  -11.4224   -1.6645   -1.9847 C   0  0  0  0  0
  -11.8952   -0.3457   -2.0374 C   0  0  0  0  0
  -12.4462    0.1669   -3.2139 C   0  0  0  0  0
  -12.5316   -0.6337   -4.3516 C   0  0  0  0  0
  -12.0611   -1.9452   -4.3137 C   0  0  0  0  0
  -11.5068   -2.4580   -3.1380 C   0  0  0  0  0
   -9.0186   -0.5530   -0.2756 C   0  0  0  0  0
   -9.3593    0.0257    0.7551 O   0  0  0  0  0
   -8.3048    0.0934   -1.2403 N   0  0  0  0  0
   -4.1584   -6.8613    1.3018 N   0  0  0  0  0
   -3.9872   -8.1120    1.8570 C   0  0  0  0  0
   -3.4523   -8.2596    2.9570 O   0  0  0  0  0
   -4.4131   -9.3508    1.0196 C   0  0  0  0  0
   -5.8971   -9.4076    0.6027 C   0  0  0  0  0
   -6.3477   -8.3967   -0.4070 C   0  0  0  0  0
   -7.0968   -7.2696   -0.1343 C   0  0  0  0  0
   -7.1448   -6.4995   -1.2649 N   0  0  0  0  0
   -6.7206   -7.2439   -2.3375 C   0  0  0  0  0
   -6.7517   -6.9424   -3.7025 C   0  0  0  0  0
   -6.3341   -7.9353   -4.5908 C   0  0  0  0  0
   -5.8685   -9.1638   -4.1247 C   0  0  0  0  0
   -5.7896   -9.4260   -2.7500 C   0  0  0  0  0
   -6.2345   -8.4525   -1.8332 C   0  0  0  0  0
   -3.4446   -9.6063   -0.0497 N   0  0  0  0  0
   -3.0659  -10.8737   -0.4149 C   0  0  0  0  0
   -1.9718  -11.0988   -0.9123 O   0  0  0  0  0
   -4.0204  -11.8013   -0.1230 O   0  0  0  0  0
   -3.7229  -13.2158   -0.0873 C   0  0  0  0  0
   -2.8456  -13.5038    1.1351 C   0  0  0  0  0
   -5.0853  -13.9043    0.1045 C   0  0  0  0  0
   -3.0929  -13.7563   -1.3749 C   0  0  0  0  0
   -4.0790   -0.6277   -2.2228 H   0  0  0  0  0
   -4.3462    1.0792   -1.9019 H   0  0  0  0  0
   -2.8414    0.3220   -1.3497 H   0  0  0  0  0
   -1.0976    1.7791   -6.7314 H   0  0  0  0  0
   -2.5064    3.3903   -5.5148 H   0  0  0  0  0
   -3.6158    2.7402   -3.4140 H   0  0  0  0  0
   -0.7851   -1.8110   -6.0451 H   0  0  0  0  0
    0.4914   -0.6466   -5.6231 H   0  0  0  0  0
   -0.4205   -0.4893   -7.1392 H   0  0  0  0  0
   -2.1126   -2.2536   -4.5519 H   0  0  0  0  0
   -2.4187   -3.7669   -2.8194 H   0  0  0  0  0
    0.4247   -3.8814   -1.9916 H   0  0  0  0  0
   -0.6577   -5.2599   -2.2286 H   0  0  0  0  0
   -0.9443   -3.1959    0.0320 H   0  0  0  0  0
   -0.0874   -4.7303    0.1760 H   0  0  0  0  0
   -2.2759   -5.9003   -0.5118 H   0  0  0  0  0
   -3.0712   -4.3330   -0.3400 H   0  0  0  0  0
   -2.0351   -4.2583    2.0528 H   0  0  0  0  0
   -1.5743   -5.9356    1.7986 H   0  0  0  0  0
   -3.6100   -5.8740    3.0600 H   0  0  0  0  0
   -6.1081   -5.8739    1.6030 H   0  0  0  0  0
   -8.0342   -4.8664    2.1385 H   0  0  0  0  0
   -8.1423   -2.5419    3.2528 H   0  0  0  0  0
   -6.4053   -2.5522    3.3347 H   0  0  0  0  0
   -6.4208   -5.0664    5.7037 H   0  0  0  0  0
   -9.2350   -2.4278    1.5303 H   0  0  0  0  0
   -8.8020   -2.3803   -1.4280 H   0  0  0  0  0
  -11.3927   -1.7871    0.1486 H   0  0  0  0  0
  -11.0856   -3.2991   -0.6604 H   0  0  0  0  0
  -11.8487    0.2935   -1.1570 H   0  0  0  0  0
  -12.8175    1.1879   -3.2409 H   0  0  0  0  0
  -12.9695   -0.2373   -5.2641 H   0  0  0  0  0
  -12.1372   -2.5711   -5.1987 H   0  0  0  0  0
  -11.1596   -3.4893   -3.1275 H   0  0  0  0  0
   -7.8706   -0.3896   -2.0154 H   0  0  0  0  0
   -8.0307    1.0509   -1.0620 H   0  0  0  0  0
   -4.4267   -6.7905    0.3274 H   0  0  0  0  0
   -4.2908  -10.1833    1.7312 H   0  0  0  0  0
   -6.5070   -9.2861    1.5081 H   0  0  0  0  0
   -6.1349  -10.4057    0.2152 H   0  0  0  0  0
   -7.5624   -6.9328    0.7788 H   0  0  0  0  0
   -7.5037   -5.5520   -1.3202 H   0  0  0  0  0
   -7.1249   -5.9898   -4.0649 H   0  0  0  0  0
   -6.3881   -7.7523   -5.6606 H   0  0  0  0  0
   -5.5714   -9.9313   -4.8336 H   0  0  0  0  0
   -5.4352  -10.3919   -2.4043 H   0  0  0  0  0
   -2.6843   -8.9494   -0.1650 H   0  0  0  0  0
   -1.8627  -13.0306    1.0383 H   0  0  0  0  0
   -2.6932  -14.5784    1.2811 H   0  0  0  0  0
   -3.3014  -13.0913    2.0425 H   0  0  0  0  0
   -5.7283  -13.7407   -0.7678 H   0  0  0  0  0
   -5.6188  -13.4887    0.9659 H   0  0  0  0  0
   -4.9775  -14.9853    0.2512 H   0  0  0  0  0
   -2.0691  -13.3991   -1.5179 H   0  0  0  0  0
   -3.6686  -13.4498   -2.2544 H   0  0  0  0  0
   -3.0427  -14.8528   -1.3586 H   0  0  0  0  0
  1  2  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  1 64  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 65  1  0  0  0
  6  7  2  0  0  0
  6 66  1  0  0  0
  7 67  1  0  0  0
  8 68  1  0  0  0
  8 69  1  0  0  0
  8 70  1  0  0  0
  9 10  1  0  0  0
  9 71  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 72  1  0  0  0
 13 14  1  0  0  0
 13 73  1  0  0  0
 13 74  1  0  0  0
 14 15  1  0  0  0
 14 75  1  0  0  0
 14 76  1  0  0  0
 15 16  1  0  0  0
 15 77  1  0  0  0
 15 78  1  0  0  0
 16 17  1  0  0  0
 16 79  1  0  0  0
 16 80  1  0  0  0
 17 40  1  0  0  0
 17 18  1  0  0  0
 17 81  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 82  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 83  1  0  0  0
 22 23  1  0  0  0
 22 84  1  0  0  0
 22 85  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 86  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 87  1  0  0  0
 29 37  1  0  0  0
 29 30  1  0  0  0
 29 88  1  0  0  0
 30 31  1  0  0  0
 30 89  1  0  0  0
 30 90  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 91  1  0  0  0
 33 34  2  0  0  0
 33 92  1  0  0  0
 34 35  1  0  0  0
 34 93  1  0  0  0
 35 36  2  0  0  0
 35 94  1  0  0  0
 36 95  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 96  1  0  0  0
 39 97  1  0  0  0
 40 41  1  0  0  0
 40 98  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 54  1  0  0  0
 43 44  1  0  0  0
 43 99  1  0  0  0
 44 45  1  0  0  0
 44100  1  0  0  0
 44101  1  0  0  0
 45 53  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46102  1  0  0  0
 47 48  1  0  0  0
 47103  1  0  0  0
 48 53  1  0  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
 49104  1  0  0  0
 50 51  2  0  0  0
 50105  1  0  0  0
 51 52  1  0  0  0
 51106  1  0  0  0
 52 53  2  0  0  0
 52107  1  0  0  0
 54 55  1  0  0  0
 54108  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 58 61  1  0  0  0
 58 60  1  0  0  0
 58 59  1  0  0  0
 59109  1  0  0  0
 59110  1  0  0  0
 59111  1  0  0  0
 60112  1  0  0  0
 60113  1  0  0  0
 60114  1  0  0  0
 61115  1  0  0  0
 61116  1  0  0  0
 61117  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL328422

>  <PubChem CID>
14775111

>  <Formula>
C44H56N8O9

>  <Molecular Weight>
840.979000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-6-[(2,6-dimethylphenyl)carbamoylamino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)NC(=O)NCCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C44H56N8O9/c1-26-14-13-15-27(2)37(26)52-42(59)46-21-12-11-20-32(39(56)50-35(24-36(53)54)41(58)49-33(38(45)55)22-28-16-7-6-8-17-28)48-40(57)34(51-43(60)61-44(3,4)5)23-29-25-47-31-19-10-9-18-30(29)31/h6-10,13-19,25,32-35,47H,11-12,20-24H2,1-5H3,(H2,45,55)(H,48,57)(H,49,58)(H,50,56)(H,51,60)(H,53,54)(H2,46,52,59)/t32-,33-,34-,35-/m0/s1

>  <InChI Key>
BDGWUXGJIBCYJJ-BBACVFHCSA-N

