
 CHEMBL430910

120121  0  0  0  0  0  0  0  0999 V2000
   -0.7492    2.2588    2.1903 C   0  0  0  0  0
    0.3048    2.7056    1.1854 C   0  0  0  0  0
    1.4637    3.5415    1.7741 C   0  0  0  0  0
    2.1323    2.8087    2.9464 C   0  0  0  0  0
    2.5185    3.9008    0.6874 C   0  0  0  0  0
    1.8728    4.6656   -0.4978 C   0  0  0  0  0
    1.6236    5.8683   -0.4237 O   0  0  0  0  0
    1.5820    3.8993   -1.6074 N   0  0  0  0  0
    0.8117    4.4224   -2.7535 C   0  0  0  0  0
    1.5295    4.0386   -4.0587 C   0  0  0  0  0
    0.8588    4.5038   -5.3698 C   0  0  0  0  0
    0.6158    6.0123   -5.4020 C   0  0  0  0  0
    1.7013    4.0754   -6.5752 C   0  0  0  0  0
   -0.6171    3.8578   -2.7337 C   0  0  0  0  0
   -1.5671    4.2481   -3.3946 O   0  0  0  0  0
   -0.7639    2.7531   -1.9669 O   0  0  0  0  0
    3.5581    4.7902    1.2363 N   0  0  0  0  0
    4.9025    4.5071    1.1077 C   0  0  0  0  0
    5.3157    3.4228    0.6906 O   0  0  0  0  0
    5.8750    5.5974    1.6196 C   0  0  0  0  0
    6.0042    5.4558    3.1621 C   0  0  0  0  0
    6.9109    6.4542    3.8579 C   0  0  0  0  0
    6.3967    7.5047    4.6295 C   0  0  0  0  0
    7.2564    8.4371    5.2246 C   0  0  0  0  0
    8.6286    8.3398    5.0308 C   0  0  0  0  0
    9.1633    7.2853    4.3066 C   0  0  0  0  0
    8.3033    6.3321    3.7569 C   0  0  0  0  0
    9.4270    9.3021    5.5741 O   0  0  0  0  0
    7.1506    5.3909    0.9089 N   0  0  0  0  0
    7.9113    6.4406    0.4372 C   0  0  0  0  0
    7.5203    7.6044    0.5170 O   0  0  0  0  0
    9.3360    6.0984   -0.0817 C   0  0  0  0  0
   10.1205    5.2482    0.9299 C   0  0  0  0  0
   11.1513    4.5409    0.0740 C   0  0  0  0  0
   10.3625    4.2161   -1.1831 C   0  0  0  0  0
    9.4430    5.3377   -1.3384 N   0  0  0  0  0
    9.2927    6.0250   -2.5376 C   0  0  0  0  0
    9.0062    7.2219   -2.5675 O   0  0  0  0  0
    9.4612    5.2267   -3.8625 C   0  0  0  0  0
    8.1626    4.4962   -4.2342 C   0  0  0  0  0
    7.0030    5.4468   -4.5297 C   0  0  0  0  0
    5.7255    4.7283   -4.9543 C   0  0  0  0  0
    4.7287    5.7525   -5.2412 N   0  0  0  0  0
    4.6731    6.3681   -6.3669 C   0  0  0  0  0
    3.8302    7.4213   -6.4795 N   0  0  0  0  0
    5.4248    6.0152   -7.4582 N   0  0  0  0  0
    5.5466    6.7044   -8.6545 C   0  0  0  0  0
    5.1607    7.8610   -8.8315 O   0  0  0  0  0
    6.2311    5.8941   -9.7758 C   0  0  0  0  0
    7.6568    5.4716   -9.3818 C   0  0  0  0  0
    8.4224    4.7873  -10.5201 C   0  0  0  0  0
    9.8375    4.3972  -10.0846 C   0  0  0  0  0
   10.5798    3.6792  -11.2110 C   0  0  0  0  0
   11.9239    3.3143  -10.7825 N   0  0  0  0  0
    5.3895    4.7194  -10.0801 N   0  0  0  0  0
    9.9024    6.1488   -4.9390 N   0  0  0  0  0
   -1.5941    1.8019    1.6634 H   0  0  0  0  0
   -1.1303    3.1077    2.7659 H   0  0  0  0  0
   -0.3560    1.5096    2.8830 H   0  0  0  0  0
   -0.2164    3.3112    0.4386 H   0  0  0  0  0
    0.7014    1.8220    0.6709 H   0  0  0  0  0
    1.0355    4.4740    2.1673 H   0  0  0  0  0
    2.5448    1.8466    2.6255 H   0  0  0  0  0
    1.4218    2.6223    3.7578 H   0  0  0  0  0
    2.9450    3.4011    3.3783 H   0  0  0  0  0
    2.9846    2.9855    0.3051 H   0  0  0  0  0
    1.5999    2.8909   -1.5137 H   0  0  0  0  0
    0.7348    5.5090   -2.6496 H   0  0  0  0  0
    1.6429    2.9462   -4.0983 H   0  0  0  0  0
    2.5494    4.4423   -4.0168 H   0  0  0  0  0
   -0.1095    4.0015   -5.4755 H   0  0  0  0  0
    1.5286    6.5678   -5.1714 H   0  0  0  0  0
   -0.1470    6.3057   -4.6744 H   0  0  0  0  0
    0.2602    6.3322   -6.3873 H   0  0  0  0  0
    2.7034    4.5045   -6.5380 H   0  0  0  0  0
    1.2356    4.3951   -7.5133 H   0  0  0  0  0
    1.8079    2.9864   -6.6088 H   0  0  0  0  0
   -1.7128    2.5311   -2.0854 H   0  0  0  0  0
    3.2843    5.7659    1.3243 H   0  0  0  0  0
    5.4729    6.5838    1.3641 H   0  0  0  0  0
    6.3594    4.4467    3.4140 H   0  0  0  0  0
    5.0040    5.5237    3.6119 H   0  0  0  0  0
    5.3255    7.6125    4.7803 H   0  0  0  0  0
    6.8545    9.2500    5.8232 H   0  0  0  0  0
   10.2337    7.1850    4.1624 H   0  0  0  0  0
    8.7274    5.4852    3.2325 H   0  0  0  0  0
   10.3157    9.2118    5.1922 H   0  0  0  0  0
    7.3724    4.4403    0.6322 H   0  0  0  0  0
    9.8661    7.0503   -0.2192 H   0  0  0  0  0
    9.4949    4.4897    1.4118 H   0  0  0  0  0
   10.5812    5.8590    1.7112 H   0  0  0  0  0
   11.9734    5.2289   -0.1585 H   0  0  0  0  0
   11.5704    3.6520    0.5523 H   0  0  0  0  0
   11.0482    4.0926   -2.0222 H   0  0  0  0  0
    9.7630    3.3096   -1.0581 H   0  0  0  0  0
   10.2533    4.4844   -3.7743 H   0  0  0  0  0
    7.8779    3.8220   -3.4173 H   0  0  0  0  0
    8.3462    3.8674   -5.1152 H   0  0  0  0  0
    7.2919    6.1460   -5.3220 H   0  0  0  0  0
    6.7832    6.0547   -3.6442 H   0  0  0  0  0
    5.3590    4.1080   -4.1283 H   0  0  0  0  0
    5.8981    4.0435   -5.7918 H   0  0  0  0  0
    3.5945    7.8281   -5.5837 H   0  0  0  0  0
    4.0882    8.1020   -7.1907 H   0  0  0  0  0
    5.8163    5.0876   -7.4489 H   0  0  0  0  0
    6.2718    6.5387  -10.6623 H   0  0  0  0  0
    7.6331    4.7938   -8.5190 H   0  0  0  0  0
    8.2129    6.3592   -9.0532 H   0  0  0  0  0
    8.4735    5.4593  -11.3850 H   0  0  0  0  0
    7.8923    3.8833  -10.8409 H   0  0  0  0  0
    9.7810    3.7451   -9.2035 H   0  0  0  0  0
   10.3902    5.2967   -9.7859 H   0  0  0  0  0
   10.6483    4.3287  -12.0901 H   0  0  0  0  0
   10.0362    2.7748  -11.5062 H   0  0  0  0  0
   11.8723    2.6871   -9.9808 H   0  0  0  0  0
   12.3869    2.7924  -11.5253 H   0  0  0  0  0
    4.4485    5.0529  -10.3082 H   0  0  0  0  0
    5.7248    4.2880  -10.9420 H   0  0  0  0  0
    9.2673    6.9564   -4.9130 H   0  0  0  0  0
   10.7937    6.5619   -4.6564 H   0  0  0  0  0
  1  2  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  2  3  1  0  0  0
  2 60  1  0  0  0
  2 61  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 62  1  0  0  0
  4 63  1  0  0  0
  4 64  1  0  0  0
  4 65  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 66  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 67  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 68  1  0  0  0
 10 11  1  0  0  0
 10 69  1  0  0  0
 10 70  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 71  1  0  0  0
 12 72  1  0  0  0
 12 73  1  0  0  0
 12 74  1  0  0  0
 13 75  1  0  0  0
 13 76  1  0  0  0
 13 77  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 78  1  0  0  0
 17 18  1  0  0  0
 17 79  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 20 80  1  0  0  0
 21 22  1  0  0  0
 21 81  1  0  0  0
 21 82  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 83  1  0  0  0
 24 25  2  0  0  0
 24 84  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 85  1  0  0  0
 27 86  1  0  0  0
 28 87  1  0  0  0
 29 30  1  0  0  0
 29 88  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32 89  1  0  0  0
 33 34  1  0  0  0
 33 90  1  0  0  0
 33 91  1  0  0  0
 34 35  1  0  0  0
 34 92  1  0  0  0
 34 93  1  0  0  0
 35 36  1  0  0  0
 35 94  1  0  0  0
 35 95  1  0  0  0
 36 37  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 56  1  0  0  0
 39 40  1  0  0  0
 39 96  1  0  0  0
 40 41  1  0  0  0
 40 97  1  0  0  0
 40 98  1  0  0  0
 41 42  1  0  0  0
 41 99  1  0  0  0
 41100  1  0  0  0
 42 43  1  0  0  0
 42101  1  0  0  0
 42102  1  0  0  0
 43 44  2  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 45103  1  0  0  0
 45104  1  0  0  0
 46 47  1  0  0  0
 46105  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 55  1  0  0  0
 49 50  1  0  0  0
 49106  1  0  0  0
 50 51  1  0  0  0
 50107  1  0  0  0
 50108  1  0  0  0
 51 52  1  0  0  0
 51109  1  0  0  0
 51110  1  0  0  0
 52 53  1  0  0  0
 52111  1  0  0  0
 52112  1  0  0  0
 53 54  1  0  0  0
 53113  1  0  0  0
 53114  1  0  0  0
 54115  1  0  0  0
 54116  1  0  0  0
 55117  1  0  0  0
 55118  1  0  0  0
 56119  1  0  0  0
 56120  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL430910

>  <PubChem CID>
44354245

>  <Formula>
C38H64N10O8

>  <Molecular Weight>
788.992000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-[[amino-[[(2S)-2,6-diaminohexanoyl]amino]methylidene]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)NC(=O)C(CCCCN)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)NC(=O)[C@H](CCCCN)N)N

>  <InChI Std. ID>
InChI=1S/C38H64N10O8/c1-5-23(4)31(35(53)45-29(37(55)56)20-22(2)3)46-33(51)28(21-24-13-15-25(49)16-14-24)44-34(52)30-12-9-19-48(30)36(54)27(41)11-8-18-43-38(42)47-32(50)26(40)10-6-7-17-39/h13-16,22-23,26-31,49H,5-12,17-21,39-41H2,1-4H3,(H,44,52)(H,45,53)(H,46,51)(H,55,56)(H3,42,43,47,50)/t23-,26-,27-,28-,29-,30-,31-/m0/s1

>  <InChI Key>
MPEPKWMFQGIXEZ-VGPFALITSA-N

