
 CHEMBL333378

108112  0  0  0  0  0  0  0  0999 V2000
    9.8292    1.3225    6.0182 C   0  0  0  0  0
    8.3322    1.3547    5.6891 C   0  0  0  0  0
    7.9818    0.1350    4.8235 C   0  0  0  0  0
    7.4901    1.3039    6.9665 C   0  0  0  0  0
    8.0967    2.5102    4.8429 O   0  0  0  0  0
    7.9985    3.7606    5.3325 C   0  0  0  0  0
    7.7040    4.0689    6.4758 O   0  0  0  0  0
    8.3443    4.7237    4.4318 N   0  0  0  0  0
    8.8833    4.5520    3.0722 C   0  0  0  0  0
    9.9265    3.4291    2.9660 C   0  0  0  0  0
   10.8942    3.5689    1.8311 C   0  0  0  0  0
   10.7770    2.9833    0.5857 C   0  0  0  0  0
   11.9214    3.2394   -0.1191 N   0  0  0  0  0
   12.7872    3.9939    0.6373 C   0  0  0  0  0
   14.0750    4.4559    0.3390 C   0  0  0  0  0
   14.7400    5.1986    1.3189 C   0  0  0  0  0
   14.1372    5.4713    2.5443 C   0  0  0  0  0
   12.8513    4.9959    2.8284 C   0  0  0  0  0
   12.1604    4.2381    1.8595 C   0  0  0  0  0
    7.6766    4.3358    2.1459 C   0  0  0  0  0
    7.1428    3.2333    1.9974 O   0  0  0  0  0
    7.0536    5.3965    1.5479 N   0  0  0  0  0
    7.4591    6.8040    1.3802 C   0  0  0  0  0
    7.4381    7.5852    2.7070 C   0  0  0  0  0
    7.2554    9.0755    2.5226 C   0  0  0  0  0
    8.3665    9.9314    2.5012 C   0  0  0  0  0
    8.2181   11.3165    2.3172 C   0  0  0  0  0
    9.3295   12.1749    2.2926 C   0  0  0  0  0
    9.1674   13.5483    2.1033 C   0  0  0  0  0
    7.8925   14.0809    1.9364 C   0  0  0  0  0
    6.7774   13.2413    1.9605 C   0  0  0  0  0
    6.9242   11.8570    2.1502 C   0  0  0  0  0
    5.8152   10.9972    2.1752 C   0  0  0  0  0
    5.9783    9.6215    2.3587 C   0  0  0  0  0
    8.8151    6.8466    0.6512 C   0  0  0  0  0
    9.8151    7.3489    1.1732 O   0  0  0  0  0
    9.0059    6.2449   -0.5576 N   0  0  0  0  0
    8.1338    6.0773   -1.7406 C   0  0  0  0  0
    6.7177    5.5694   -1.5276 C   0  0  0  0  0
    6.1367    5.1536   -2.8483 C   0  0  0  0  0
    5.7302    5.8968   -3.7253 O   0  0  0  0  0
    6.1354    3.8185   -3.0130 O   0  0  0  0  0
    8.1284    7.4256   -2.4747 C   0  0  0  0  0
    7.4167    8.3534   -2.0776 O   0  0  0  0  0
    8.9963    7.6930   -3.4912 N   0  0  0  0  0
    9.9761    6.8734   -4.2350 C   0  0  0  0  0
   11.0246    6.1701   -3.3569 C   0  0  0  0  0
   12.1972    5.6381   -4.1472 C   0  0  0  0  0
   13.3056    6.4507   -4.4142 C   0  0  0  0  0
   14.3836    5.9510   -5.1461 C   0  0  0  0  0
   14.3618    4.6393   -5.6177 C   0  0  0  0  0
   13.2609    3.8251   -5.3614 C   0  0  0  0  0
   12.1818    4.3218   -4.6313 C   0  0  0  0  0
    9.2365    5.8736   -5.1609 C   0  0  0  0  0
    8.6188    4.9275   -4.6570 O   0  0  0  0  0
    9.2129    6.0913   -6.5361 N   0  0  0  0  0
    8.2747    5.3030   -7.3219 C   0  0  0  0  0
    9.7975    7.2364   -7.2175 C   0  0  0  0  0
   10.1404    2.2428    6.5246 H   0  0  0  0  0
   10.4277    1.2581    5.1015 H   0  0  0  0  0
   10.0890    0.4700    6.6532 H   0  0  0  0  0
    8.5354    0.1492    3.8775 H   0  0  0  0  0
    6.9181    0.1407    4.5594 H   0  0  0  0  0
    8.2044   -0.8056    5.3389 H   0  0  0  0  0
    7.8172    2.0480    7.6994 H   0  0  0  0  0
    7.5780    0.3275    7.4574 H   0  0  0  0  0
    6.4335    1.4928    6.7515 H   0  0  0  0  0
    8.2509    5.6588    4.8020 H   0  0  0  0  0
    9.3751    5.4963    2.8426 H   0  0  0  0  0
    9.4494    2.4471    2.8708 H   0  0  0  0  0
   10.5144    3.3977    3.8931 H   0  0  0  0  0
    9.9933    2.3666    0.1642 H   0  0  0  0  0
   12.1271    2.8908   -1.0450 H   0  0  0  0  0
   14.5505    4.2382   -0.6117 H   0  0  0  0  0
   15.7448    5.5658    1.1221 H   0  0  0  0  0
   14.6708    6.0519    3.2926 H   0  0  0  0  0
   12.3978    5.2062    3.7927 H   0  0  0  0  0
    6.1898    5.1120    1.1043 H   0  0  0  0  0
    6.7181    7.2507    0.7103 H   0  0  0  0  0
    8.3480    7.4161    3.2928 H   0  0  0  0  0
    6.6153    7.2223    3.3381 H   0  0  0  0  0
    9.3655    9.5137    2.6232 H   0  0  0  0  0
   10.3332   11.7750    2.4191 H   0  0  0  0  0
   10.0370   14.1996    2.0850 H   0  0  0  0  0
    7.7643   15.1495    1.7865 H   0  0  0  0  0
    5.7892   13.6753    1.8272 H   0  0  0  0  0
    4.8108   11.3951    2.0489 H   0  0  0  0  0
    5.0975    8.9837    2.3736 H   0  0  0  0  0
    9.9876    6.3453   -0.7885 H   0  0  0  0  0
    8.6447    5.3298   -2.3405 H   0  0  0  0  0
    6.0394    6.3086   -1.0933 H   0  0  0  0  0
    6.7195    4.6887   -0.8800 H   0  0  0  0  0
    5.8549    3.6907   -3.9435 H   0  0  0  0  0
    8.8327    8.6248   -3.8565 H   0  0  0  0  0
   10.5095    7.6179   -4.8256 H   0  0  0  0  0
   10.6048    5.3284   -2.8004 H   0  0  0  0  0
   11.3991    6.8689   -2.5975 H   0  0  0  0  0
   13.3437    7.4739   -4.0465 H   0  0  0  0  0
   15.2451    6.5838   -5.3447 H   0  0  0  0  0
   15.2044    4.2508   -6.1841 H   0  0  0  0  0
   13.2426    2.8026   -5.7302 H   0  0  0  0  0
   11.3273    3.6729   -4.4441 H   0  0  0  0  0
    8.1092    4.3166   -6.8795 H   0  0  0  0  0
    8.6618    5.1643   -8.3355 H   0  0  0  0  0
    7.3212    5.8385   -7.3615 H   0  0  0  0  0
   10.7388    7.5425   -6.7607 H   0  0  0  0  0
    9.0828    8.0637   -7.1923 H   0  0  0  0  0
   10.0161    6.9706   -8.2562 H   0  0  0  0  0
  1  2  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 62  1  0  0  0
  3 63  1  0  0  0
  3 64  1  0  0  0
  4 65  1  0  0  0
  4 66  1  0  0  0
  4 67  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 68  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 69  1  0  0  0
 10 11  1  0  0  0
 10 70  1  0  0  0
 10 71  1  0  0  0
 11 19  1  0  0  0
 11 12  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
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 74  1  0  0  0
 16 17  2  0  0  0
 16 75  1  0  0  0
 17 18  1  0  0  0
 17 76  1  0  0  0
 18 19  2  0  0  0
 18 77  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 78  1  0  0  0
 23 35  1  0  0  0
 23 24  1  0  0  0
 23 79  1  0  0  0
 24 25  1  0  0  0
 24 80  1  0  0  0
 24 81  1  0  0  0
 25 34  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 82  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 83  1  0  0  0
 29 30  2  0  0  0
 29 84  1  0  0  0
 30 31  1  0  0  0
 30 85  1  0  0  0
 31 32  2  0  0  0
 31 86  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 87  1  0  0  0
 34 88  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 89  1  0  0  0
 38 43  1  0  0  0
 38 39  1  0  0  0
 38 90  1  0  0  0
 39 40  1  0  0  0
 39 91  1  0  0  0
 39 92  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 93  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45 94  1  0  0  0
 46 54  1  0  0  0
 46 47  1  0  0  0
 46 95  1  0  0  0
 47 48  1  0  0  0
 47 96  1  0  0  0
 47 97  1  0  0  0
 48 49  2  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49 98  1  0  0  0
 50 51  2  0  0  0
 50 99  1  0  0  0
 51 52  1  0  0  0
 51100  1  0  0  0
 52 53  2  0  0  0
 52101  1  0  0  0
 53102  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 58  1  0  0  0
 56 57  1  0  0  0
 57103  1  0  0  0
 57104  1  0  0  0
 57105  1  0  0  0
 58106  1  0  0  0
 58107  1  0  0  0
 58108  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL333378

>  <PubChem CID>
44344742

>  <Formula>
C44H50N6O8

>  <Molecular Weight>
790.918000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N(C)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC4=CC=CC=C4C=C3)C(=O)N[C@H](CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C44H50N6O8/c1-44(2,3)58-43(57)49-35(24-31-26-45-33-18-12-11-17-32(31)33)40(54)46-34(23-28-19-20-29-15-9-10-16-30(29)21-28)39(53)47-36(25-38(51)52)41(55)48-37(42(56)50(4)5)22-27-13-7-6-8-14-27/h6-21,26,34-37,45H,22-25H2,1-5H3,(H,46,54)(H,47,53)(H,48,55)(H,49,57)(H,51,52)/t34-,35+,36-,37?/m1/s1

>  <InChI Key>
FUODANWUNHGJDX-NIINDMPLSA-N

