
 CHEMBL86814

122124  0  0  0  0  0  0  0  0999 V2000
   -1.2058    2.6878   -0.3354 C   0  0  0  0  0
    0.3091    2.8134   -0.2343 C   0  0  0  0  0
    1.0543    1.4584   -0.1954 C   0  0  0  0  0
    0.7400    0.6079   -1.4315 C   0  0  0  0  0
    2.5855    1.6223    0.0070 C   0  0  0  0  0
    3.2673    2.4271   -1.1234 C   0  0  0  0  0
    3.3895    3.6519   -1.0659 O   0  0  0  0  0
    3.7036    1.6955   -2.2043 N   0  0  0  0  0
    4.3407    2.3279   -3.3619 C   0  0  0  0  0
    5.8644    2.0411   -3.3984 C   0  0  0  0  0
    6.2293    0.5787   -3.6715 C   0  0  0  0  0
    6.5620    3.0045   -4.3837 C   0  0  0  0  0
    8.0821    2.9021   -4.3750 C   0  0  0  0  0
    3.5386    1.8954   -4.6144 C   0  0  0  0  0
    3.6118    0.7737   -5.1031 O   0  0  0  0  0
    2.5940    2.8184   -5.0191 N   0  0  0  0  0
    1.8061    2.6525   -6.2531 C   0  0  0  0  0
    0.3883    3.2100   -6.0615 C   0  0  0  0  0
   -0.4757    3.1626   -7.2859 C   0  0  0  0  0
   -0.6477    4.1896   -8.1960 C   0  0  0  0  0
   -1.5204    3.7715   -9.1620 N   0  0  0  0  0
   -1.9452    2.4920   -8.8958 C   0  0  0  0  0
   -2.8445    1.6802   -9.5983 C   0  0  0  0  0
   -3.1010    0.4063   -9.0862 C   0  0  0  0  0
   -2.4797   -0.0356   -7.9214 C   0  0  0  0  0
   -1.5798    0.7882   -7.2332 C   0  0  0  0  0
   -1.3047    2.0803   -7.7258 C   0  0  0  0  0
    2.5519    3.3807   -7.3701 C   0  0  0  0  0
    3.1546    2.8738   -8.3026 O   0  0  0  0  0
    2.5846    4.7257   -7.2092 O   0  0  0  0  0
    2.8847    2.3190    1.2618 N   0  0  0  0  0
    3.2892    1.6950    2.4144 C   0  0  0  0  0
    3.3617    0.4714    2.5232 O   0  0  0  0  0
    3.6273    2.6388    3.5936 C   0  0  0  0  0
    2.3543    3.1623    4.2574 C   0  0  0  0  0
    1.6939    4.2241    3.4318 C   0  0  0  0  0
    2.1265    4.7388    2.4144 O   0  0  0  0  0
    0.4973    4.5828    3.9333 O   0  0  0  0  0
    4.4311    1.8626    4.5495 N   0  0  0  0  0
    5.2418    2.4739    5.4838 C   0  0  0  0  0
    5.2770    3.6966    5.6076 O   0  0  0  0  0
    6.0304    1.5300    6.4130 C   0  0  0  0  0
    5.1505    0.8019    7.4478 C   0  0  0  0  0
    4.5357    1.7048    8.5427 C   0  0  0  0  0
    3.2429    2.3859    8.0904 C   0  0  0  0  0
    4.2315    0.8753    9.7970 C   0  0  0  0  0
    6.7250    0.5578    5.5563 N   0  0  0  0  0
    7.8761   -0.0930    5.9492 C   0  0  0  0  0
    8.4445    0.1256    7.0171 O   0  0  0  0  0
    8.4146   -1.1001    4.9155 C   0  0  0  0  0
    9.5896   -0.4683    4.1521 C   0  0  0  0  0
   10.1051   -1.3461    3.0304 C   0  0  0  0  0
   11.4187   -1.8370    3.0538 C   0  0  0  0  0
   11.8833   -2.6681    2.0324 C   0  0  0  0  0
   11.0438   -3.0169    0.9771 C   0  0  0  0  0
    9.7406   -2.5272    0.9366 C   0  0  0  0  0
    9.2754   -1.6915    1.9531 C   0  0  0  0  0
    8.8125   -2.3171    5.6164 N   0  0  0  0  0
    7.9120   -3.3375    5.8016 C   0  0  0  0  0
    6.7622   -3.3094    5.3712 O   0  0  0  0  0
    8.4557   -4.5156    6.5606 C   0  0  0  0  0
   -1.6710    3.6712   -0.2091 H   0  0  0  0  0
   -1.6015    2.0247    0.4399 H   0  0  0  0  0
   -1.5112    2.3051   -1.3140 H   0  0  0  0  0
    0.5293    3.3747    0.6797 H   0  0  0  0  0
    0.6632    3.4217   -1.0741 H   0  0  0  0  0
    0.6755    0.9062    0.6767 H   0  0  0  0  0
    0.9365    1.1552   -2.3590 H   0  0  0  0  0
   -0.3125    0.3056   -1.4421 H   0  0  0  0  0
    1.3361   -0.3103   -1.4382 H   0  0  0  0  0
    3.0537    0.6312    0.0504 H   0  0  0  0  0
    3.5625    0.6911   -2.2387 H   0  0  0  0  0
    4.2224    3.4128   -3.2576 H   0  0  0  0  0
    6.2521    2.2734   -2.3959 H   0  0  0  0  0
    6.0581    0.3036   -4.7165 H   0  0  0  0  0
    5.6603   -0.1035   -3.0331 H   0  0  0  0  0
    7.2896    0.3991   -3.4593 H   0  0  0  0  0
    6.2951    4.0355   -4.1187 H   0  0  0  0  0
    6.1982    2.8361   -5.4039 H   0  0  0  0  0
    8.4779    2.9507   -3.3557 H   0  0  0  0  0
    8.5174    3.7290   -4.9458 H   0  0  0  0  0
    8.4214    1.9697   -4.8365 H   0  0  0  0  0
    2.6539    3.7612   -4.6457 H   0  0  0  0  0
    1.7593    1.5908   -6.5231 H   0  0  0  0  0
    0.4373    4.2491   -5.7072 H   0  0  0  0  0
   -0.1062    2.6545   -5.2536 H   0  0  0  0  0
   -0.2248    5.1849   -8.2344 H   0  0  0  0  0
   -1.8258    4.3220   -9.9533 H   0  0  0  0  0
   -3.3297    2.0227  -10.5059 H   0  0  0  0  0
   -3.7968   -0.2488   -9.6067 H   0  0  0  0  0
   -2.6944   -1.0312   -7.5402 H   0  0  0  0  0
   -1.1040    0.4290   -6.3258 H   0  0  0  0  0
    3.0830    5.0268   -7.9986 H   0  0  0  0  0
    2.8940    3.3421    1.2140 H   0  0  0  0  0
    4.2556    3.4559    3.2199 H   0  0  0  0  0
    2.5871    3.6198    5.2242 H   0  0  0  0  0
    1.6437    2.3446    4.4217 H   0  0  0  0  0
    0.1686    5.2839    3.3316 H   0  0  0  0  0
    4.2791    0.8582    4.5627 H   0  0  0  0  0
    6.7969    2.1226    6.9267 H   0  0  0  0  0
    5.7816    0.0509    7.9431 H   0  0  0  0  0
    4.3578    0.2338    6.9445 H   0  0  0  0  0
    5.2598    2.4785    8.8262 H   0  0  0  0  0
    2.5238    1.6584    7.6983 H   0  0  0  0  0
    3.4315    3.1323    7.3191 H   0  0  0  0  0
    2.7646    2.9117    8.9246 H   0  0  0  0  0
    3.5242    0.0681    9.5784 H   0  0  0  0  0
    3.7968    1.5022   10.5837 H   0  0  0  0  0
    5.1460    0.4287   10.2013 H   0  0  0  0  0
    6.2601    0.2448    4.7129 H   0  0  0  0  0
    7.6069   -1.3506    4.2189 H   0  0  0  0  0
   10.4070   -0.2425    4.8503 H   0  0  0  0  0
    9.2894    0.4962    3.7224 H   0  0  0  0  0
   12.0897   -1.5819    3.8708 H   0  0  0  0  0
   12.9018   -3.0482    2.0621 H   0  0  0  0  0
   11.4034   -3.6701    0.1862 H   0  0  0  0  0
    9.0825   -2.7999    0.1155 H   0  0  0  0  0
    8.2538   -1.3232    1.8997 H   0  0  0  0  0
    9.5923   -2.2438    6.2584 H   0  0  0  0  0
    7.8845   -4.6436    7.4836 H   0  0  0  0  0
    9.5117   -4.3831    6.8140 H   0  0  0  0  0
    8.3617   -5.4103    5.9386 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  1  0  0  0
  2 65  1  0  0  0
  2 66  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 67  1  0  0  0
  4 68  1  0  0  0
  4 69  1  0  0  0
  4 70  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5 71  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 72  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 73  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 74  1  0  0  0
 11 75  1  0  0  0
 11 76  1  0  0  0
 11 77  1  0  0  0
 12 13  1  0  0  0
 12 78  1  0  0  0
 12 79  1  0  0  0
 13 80  1  0  0  0
 13 81  1  0  0  0
 13 82  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 83  1  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 17 84  1  0  0  0
 18 19  1  0  0  0
 18 85  1  0  0  0
 18 86  1  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 87  1  0  0  0
 21 22  1  0  0  0
 21 88  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 89  1  0  0  0
 24 25  2  0  0  0
 24 90  1  0  0  0
 25 26  1  0  0  0
 25 91  1  0  0  0
 26 27  2  0  0  0
 26 92  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 93  1  0  0  0
 31 32  1  0  0  0
 31 94  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 34 95  1  0  0  0
 35 36  1  0  0  0
 35 96  1  0  0  0
 35 97  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 98  1  0  0  0
 39 40  1  0  0  0
 39 99  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 47  1  0  0  0
 42 43  1  0  0  0
 42100  1  0  0  0
 43 44  1  0  0  0
 43101  1  0  0  0
 43102  1  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 44103  1  0  0  0
 45104  1  0  0  0
 45105  1  0  0  0
 45106  1  0  0  0
 46107  1  0  0  0
 46108  1  0  0  0
 46109  1  0  0  0
 47 48  1  0  0  0
 47110  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 58  1  0  0  0
 50 51  1  0  0  0
 50111  1  0  0  0
 51 52  1  0  0  0
 51112  1  0  0  0
 51113  1  0  0  0
 52 53  2  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53114  1  0  0  0
 54 55  2  0  0  0
 54115  1  0  0  0
 55 56  1  0  0  0
 55116  1  0  0  0
 56 57  2  0  0  0
 56117  1  0  0  0
 57118  1  0  0  0
 58 59  1  0  0  0
 58119  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61120  1  0  0  0
 61121  1  0  0  0
 61122  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL86814

>  <PubChem CID>
15297023

>  <Formula>
C44H61N7O10

>  <Molecular Weight>
848.011000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C

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

>  <InChI Std. ID>
InChI=1S/C44H61N7O10/c1-8-25(5)37(42(58)49-35(44(60)61)21-29-23-45-31-18-14-13-17-30(29)31)51-43(59)38(26(6)9-2)50-41(57)34(22-36(53)54)48-39(55)32(19-24(3)4)47-40(56)33(46-27(7)52)20-28-15-11-10-12-16-28/h10-18,23-26,32-35,37-38,45H,8-9,19-22H2,1-7H3,(H,46,52)(H,47,56)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,53,54)(H,60,61)/t25-,26-,32-,33+,34-,35-,37-,38-/m0/s1

>  <InChI Key>
DHRNHNAPGPSYGB-YNIJNJSISA-N

