
 CHEMBL290702

120123  0  0  0  0  0  0  0  0999 V2000
    3.5679   -3.9770   -1.9320 C   0  0  0  0  0
    3.8012   -4.2072   -0.4666 C   0  0  0  0  0
    4.8020   -3.4512    0.1682 C   0  0  0  0  0
    5.1036   -3.6461    1.5173 C   0  0  0  0  0
    4.4191   -4.6116    2.2503 C   0  0  0  0  0
    3.4383   -5.3870    1.6327 C   0  0  0  0  0
    3.1297   -5.1853    0.2829 C   0  0  0  0  0
    2.0650   -5.9416   -0.2574 N   0  0  0  0  0
    2.3507   -7.0909   -0.9611 C   0  0  0  0  0
    3.4601   -7.5677   -1.1481 O   0  0  0  0  0
    1.2541   -7.6928   -1.5217 N   0  0  0  0  0
   -0.1119   -7.6186   -1.0331 C   0  0  0  0  0
   -1.0915   -7.3335   -2.1669 C   0  0  0  0  0
   -2.5147   -7.1647   -1.6302 C   0  0  0  0  0
   -3.5109   -6.8808   -2.7567 C   0  0  0  0  0
   -4.9142   -6.5278   -2.2427 C   0  0  0  0  0
   -5.7813   -6.0212   -3.4126 C   0  0  0  0  0
   -5.7306   -6.5297   -4.5320 O   0  0  0  0  0
   -6.6949   -5.0454   -3.0693 N   0  0  0  0  0
   -7.5887   -4.4385   -4.0395 C   0  0  0  0  0
   -7.1487   -3.0252   -4.4350 C   0  0  0  0  0
   -5.8432   -2.9810   -5.2441 C   0  0  0  0  0
   -5.3415   -1.5463   -5.4479 C   0  0  0  0  0
   -6.0547   -0.7974   -6.5691 C   0  0  0  0  0
   -7.0710   -0.1487   -6.3052 O   0  0  0  0  0
   -5.5392   -0.8448   -7.8609 N   0  0  0  0  0
   -4.3975   -1.6653   -8.2559 C   0  0  0  0  0
   -6.2942   -0.1120   -8.9283 C   0  0  0  0  0
   -5.4623    0.1553  -10.2054 C   0  0  0  0  0
   -6.1081    0.9285  -11.3342 C   0  0  0  0  0
   -6.0793    2.3254  -11.3650 C   0  0  0  0  0
   -6.5814    3.0183  -12.4701 C   0  0  0  0  0
   -7.1296    2.3220  -13.5470 C   0  0  0  0  0
   -7.1889    0.9322  -13.5149 C   0  0  0  0  0
   -6.6826    0.2374  -12.4146 C   0  0  0  0  0
   -7.5697   -0.9147   -9.2831 C   0  0  0  0  0
   -7.6481   -2.1400   -9.2181 O   0  0  0  0  0
   -8.6295   -0.1817   -9.7454 N   0  0  0  0  0
   -5.5978   -7.6837   -1.6609 N   0  0  0  0  0
   -5.6828   -7.8693   -0.2995 C   0  0  0  0  0
   -5.0797   -7.1452    0.4953 O   0  0  0  0  0
   -6.5676   -9.0414    0.1648 C   0  0  0  0  0
   -5.8572  -10.3893   -0.0312 C   0  0  0  0  0
   -6.6657  -11.5518    0.4708 C   0  0  0  0  0
   -6.6106  -12.0825    1.7467 C   0  0  0  0  0
   -7.5561  -13.0663    1.8476 N   0  0  0  0  0
   -8.2104  -13.2212    0.6498 C   0  0  0  0  0
   -9.2414  -14.1006    0.2982 C   0  0  0  0  0
   -9.7340  -14.0337   -1.0072 C   0  0  0  0  0
   -9.2155  -13.1190   -1.9200 C   0  0  0  0  0
   -8.1891  -12.2408   -1.5496 C   0  0  0  0  0
   -7.6701  -12.2897   -0.2386 C   0  0  0  0  0
   -6.8862   -8.7810    1.5631 N   0  0  0  0  0
   -8.1573   -8.8479    2.0406 C   0  0  0  0  0
   -9.1240   -9.2264    1.4026 O   0  0  0  0  0
   -8.1740   -8.3568    3.3024 O   0  0  0  0  0
   -9.4445   -8.1074    3.9567 C   0  0  0  0  0
   -9.0737   -7.3916    5.2649 C   0  0  0  0  0
  -10.3212   -7.1651    3.1226 C   0  0  0  0  0
  -10.1665   -9.4156    4.2965 C   0  0  0  0  0
    3.3454   -2.9206   -2.1151 H   0  0  0  0  0
    2.7322   -4.5572   -2.3322 H   0  0  0  0  0
    4.4630   -4.2571   -2.4980 H   0  0  0  0  0
    5.3625   -2.7087   -0.3957 H   0  0  0  0  0
    5.8781   -3.0499    1.9918 H   0  0  0  0  0
    4.6488   -4.7618    3.3025 H   0  0  0  0  0
    2.9024   -6.1333    2.2111 H   0  0  0  0  0
    1.4316   -5.3895   -0.8195 H   0  0  0  0  0
    1.5183   -8.5319   -2.0267 H   0  0  0  0  0
   -0.2024   -6.8669   -0.2445 H   0  0  0  0  0
   -0.3342   -8.5912   -0.5796 H   0  0  0  0  0
   -1.0589   -8.1471   -2.9003 H   0  0  0  0  0
   -0.7854   -6.4200   -2.6945 H   0  0  0  0  0
   -2.5323   -6.3383   -0.9084 H   0  0  0  0  0
   -2.8102   -8.0733   -1.0930 H   0  0  0  0  0
   -3.5571   -7.7484   -3.4281 H   0  0  0  0  0
   -3.1351   -6.0410   -3.3574 H   0  0  0  0  0
   -4.8369   -5.7287   -1.4962 H   0  0  0  0  0
   -6.7591   -4.7451   -2.1050 H   0  0  0  0  0
   -8.5733   -4.3881   -3.5596 H   0  0  0  0  0
   -7.6829   -5.0772   -4.9251 H   0  0  0  0  0
   -7.0383   -2.4220   -3.5258 H   0  0  0  0  0
   -7.9495   -2.5676   -5.0291 H   0  0  0  0  0
   -5.9840   -3.4888   -6.2036 H   0  0  0  0  0
   -5.0659   -3.5292   -4.6982 H   0  0  0  0  0
   -4.2635   -1.5412   -5.6193 H   0  0  0  0  0
   -5.4710   -0.9646   -4.5268 H   0  0  0  0  0
   -4.0064   -2.2867   -7.4551 H   0  0  0  0  0
   -3.5955   -0.9982   -8.5883 H   0  0  0  0  0
   -4.6925   -2.3292   -9.0729 H   0  0  0  0  0
   -6.6188    0.8467   -8.5007 H   0  0  0  0  0
   -4.5458    0.6911   -9.9232 H   0  0  0  0  0
   -5.1195   -0.7965  -10.6306 H   0  0  0  0  0
   -5.6309    2.8899  -10.5479 H   0  0  0  0  0
   -6.5266    4.1043  -12.5037 H   0  0  0  0  0
   -7.4991    2.8608  -14.4149 H   0  0  0  0  0
   -7.6116    0.3841  -14.3543 H   0  0  0  0  0
   -6.7201   -0.8501  -12.4176 H   0  0  0  0  0
   -8.5497    0.7953   -9.9943 H   0  0  0  0  0
   -9.4516   -0.6826  -10.0306 H   0  0  0  0  0
   -6.1194   -8.2836   -2.2926 H   0  0  0  0  0
   -7.4932   -9.0158   -0.4229 H   0  0  0  0  0
   -4.8882  -10.3778    0.4863 H   0  0  0  0  0
   -5.6277  -10.5384   -1.0935 H   0  0  0  0  0
   -6.0087  -11.8108    2.6038 H   0  0  0  0  0
   -7.7605  -13.5949    2.6834 H   0  0  0  0  0
   -9.6528  -14.8075    1.0118 H   0  0  0  0  0
  -10.5365  -14.7016   -1.3106 H   0  0  0  0  0
   -9.6164  -13.0807   -2.9302 H   0  0  0  0  0
   -7.8032  -11.5282   -2.2710 H   0  0  0  0  0
   -6.2042   -8.3067    2.1416 H   0  0  0  0  0
   -8.4670   -8.0395    5.9080 H   0  0  0  0  0
   -9.9630   -7.0850    5.8260 H   0  0  0  0  0
   -8.4664   -6.5018    5.0619 H   0  0  0  0  0
  -10.7381   -7.6646    2.2421 H   0  0  0  0  0
   -9.7354   -6.3145    2.7544 H   0  0  0  0  0
  -11.1679   -6.7836    3.7023 H   0  0  0  0  0
  -10.4267   -9.9858    3.4002 H   0  0  0  0  0
  -11.0919   -9.2235    4.8505 H   0  0  0  0  0
   -9.5290  -10.0667    4.9042 H   0  0  0  0  0
  1  2  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 64  1  0  0  0
  4  5  2  0  0  0
  4 65  1  0  0  0
  5  6  1  0  0  0
  5 66  1  0  0  0
  6  7  2  0  0  0
  6 67  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 68  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 69  1  0  0  0
 12 13  1  0  0  0
 12 70  1  0  0  0
 12 71  1  0  0  0
 13 14  1  0  0  0
 13 72  1  0  0  0
 13 73  1  0  0  0
 14 15  1  0  0  0
 14 74  1  0  0  0
 14 75  1  0  0  0
 15 16  1  0  0  0
 15 76  1  0  0  0
 15 77  1  0  0  0
 16 39  1  0  0  0
 16 17  1  0  0  0
 16 78  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 79  1  0  0  0
 20 21  1  0  0  0
 20 80  1  0  0  0
 20 81  1  0  0  0
 21 22  1  0  0  0
 21 82  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 24  1  0  0  0
 23 86  1  0  0  0
 23 87  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 88  1  0  0  0
 27 89  1  0  0  0
 27 90  1  0  0  0
 28 36  1  0  0  0
 28 29  1  0  0  0
 28 91  1  0  0  0
 29 30  1  0  0  0
 29 92  1  0  0  0
 29 93  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 94  1  0  0  0
 32 33  2  0  0  0
 32 95  1  0  0  0
 33 34  1  0  0  0
 33 96  1  0  0  0
 34 35  2  0  0  0
 34 97  1  0  0  0
 35 98  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 99  1  0  0  0
 38100  1  0  0  0
 39 40  1  0  0  0
 39101  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 53  1  0  0  0
 42 43  1  0  0  0
 42102  1  0  0  0
 43 44  1  0  0  0
 43103  1  0  0  0
 43104  1  0  0  0
 44 52  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 45105  1  0  0  0
 46 47  1  0  0  0
 46106  1  0  0  0
 47 52  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48107  1  0  0  0
 49 50  2  0  0  0
 49108  1  0  0  0
 50 51  1  0  0  0
 50109  1  0  0  0
 51 52  2  0  0  0
 51110  1  0  0  0
 53 54  1  0  0  0
 53111  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 57  1  0  0  0
 57 60  1  0  0  0
 57 59  1  0  0  0
 57 58  1  0  0  0
 58112  1  0  0  0
 58113  1  0  0  0
 58114  1  0  0  0
 59115  1  0  0  0
 59116  1  0  0  0
 59117  1  0  0  0
 60118  1  0  0  0
 60119  1  0  0  0
 60120  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL290702

>  <PubChem CID>
44287092

>  <Formula>
C45H60N8O7

>  <Molecular Weight>
825.024000

>  <IUPAC Name>
tert-butyl N-[1-[[(2S)-1-[[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-5-oxopentyl]amino]-6-[(2-methylphenyl)carbamoylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=CC=C1NC(=O)NCCCCC(C(=O)NCCCCC(=O)N(C)C(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC1=CC=CC=C1NC(=O)NCCCC[C@@H](C(=O)NCCCCC(=O)N(C)C(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C45H60N8O7/c1-30-17-9-11-21-34(30)51-43(58)48-26-15-13-23-36(41(56)47-25-16-14-24-39(54)53(5)38(40(46)55)27-31-18-7-6-8-19-31)50-42(57)37(52-44(59)60-45(2,3)4)28-32-29-49-35-22-12-10-20-33(32)35/h6-12,17-22,29,36-38,49H,13-16,23-28H2,1-5H3,(H2,46,55)(H,47,56)(H,50,57)(H,52,59)(H2,48,51,58)/t36-,37?,38?/m0/s1

>  <InChI Key>
AWBQJXZVEKWKLT-HLXFJAIWSA-N

