
 CHEMBL173049

 78 80  0  0  0  0  0  0  0  0999 V2000
    3.4475    4.1210   -4.6272 C   0  0  0  0  0
    3.1211    4.3080   -3.1439 C   0  0  0  0  0
    1.6210    4.0979   -2.9224 C   0  0  0  0  0
    3.9805    3.3575   -2.2851 C   0  0  0  0  0
    3.8554    3.6409   -0.7845 C   0  0  0  0  0
    4.6858    2.7510    0.0357 N   0  0  0  0  0
    4.0778    1.4816    0.4120 C   0  0  0  0  0
    5.9837    3.0200    0.4715 C   0  0  0  0  0
    6.6062    2.2216    1.1830 O   0  0  0  0  0
    6.6185    4.3850    0.1259 C   0  0  0  0  0
    6.0888    5.4484    1.1040 C   0  0  0  0  0
    6.3504    6.8410    0.6151 C   0  0  0  0  0
    5.5409    7.5791   -0.2274 C   0  0  0  0  0
    6.1528    8.7804   -0.4650 N   0  0  0  0  0
    7.3470    8.8492    0.2123 C   0  0  0  0  0
    8.3005    9.8729    0.2552 C   0  0  0  0  0
    9.4417    9.6625    1.0342 C   0  0  0  0  0
    9.6178    8.4771    1.7426 C   0  0  0  0  0
    8.6554    7.4637    1.6878 C   0  0  0  0  0
    7.4960    7.6488    0.9067 C   0  0  0  0  0
    8.0811    4.2690    0.2463 N   0  0  0  0  0
    8.8901    4.0140   -0.8379 C   0  0  0  0  0
    8.4700    4.0021   -1.9934 O   0  0  0  0  0
   10.3960    3.9288   -0.4962 C   0  0  0  0  0
   11.0623    2.8567   -1.3510 C   0  0  0  0  0
   10.9844    5.2461   -0.7571 N   0  0  0  0  0
   12.1232    5.8066   -0.2592 C   0  0  0  0  0
   12.4042    6.9672   -0.5746 O   0  0  0  0  0
   13.0365    5.0031    0.6823 C   0  0  0  0  0
   14.3910    4.7830    0.0177 C   0  0  0  0  0
   13.2155    5.7676    1.9141 N   0  0  0  0  0
   12.4324    5.5311    3.0187 C   0  0  0  0  0
   11.5845    4.6429    3.0539 O   0  0  0  0  0
   12.6830    6.3648    4.2246 C   0  0  0  0  0
   12.4573    5.7799    5.4789 C   0  0  0  0  0
   12.6936    6.5040    6.6476 C   0  0  0  0  0
   13.1467    7.8191    6.5697 C   0  0  0  0  0
   13.3603    8.4123    5.3247 C   0  0  0  0  0
   13.1289    7.6895    4.1501 C   0  0  0  0  0
    4.5074    4.3157   -4.8208 H   0  0  0  0  0
    2.8649    4.8146   -5.2435 H   0  0  0  0  0
    3.2214    3.1021   -4.9593 H   0  0  0  0  0
    3.3656    5.3438   -2.8757 H   0  0  0  0  0
    1.3293    3.0641   -3.1364 H   0  0  0  0  0
    1.0368    4.7545   -3.5767 H   0  0  0  0  0
    1.3296    4.3286   -1.8937 H   0  0  0  0  0
    5.0334    3.4603   -2.5768 H   0  0  0  0  0
    3.7054    2.3167   -2.4958 H   0  0  0  0  0
    2.8209    3.5196   -0.4459 H   0  0  0  0  0
    4.1226    4.6819   -0.5995 H   0  0  0  0  0
    3.6476    1.0058   -0.4737 H   0  0  0  0  0
    3.2822    1.6849    1.1357 H   0  0  0  0  0
    4.7942    0.7917    0.8643 H   0  0  0  0  0
    6.3783    4.6363   -0.9120 H   0  0  0  0  0
    6.5474    5.3129    2.0925 H   0  0  0  0  0
    5.0113    5.3359    1.2726 H   0  0  0  0  0
    4.5907    7.3486   -0.6899 H   0  0  0  0  0
    5.7911    9.5130   -1.0594 H   0  0  0  0  0
    8.1694   10.7957   -0.2997 H   0  0  0  0  0
   10.2063   10.4340    1.0819 H   0  0  0  0  0
   10.5136    8.3305    2.3388 H   0  0  0  0  0
    8.8123    6.5423    2.2408 H   0  0  0  0  0
    8.4325    4.0164    1.1637 H   0  0  0  0  0
   10.5159    3.6851    0.5636 H   0  0  0  0  0
   11.0033    3.1003   -2.4178 H   0  0  0  0  0
   10.5769    1.8860   -1.2038 H   0  0  0  0  0
   12.1216    2.7475   -1.0990 H   0  0  0  0  0
   10.4583    5.8692   -1.3631 H   0  0  0  0  0
   12.6043    4.0309    0.9245 H   0  0  0  0  0
   14.8982    5.7334   -0.1857 H   0  0  0  0  0
   14.2841    4.2518   -0.9332 H   0  0  0  0  0
   15.0475    4.1958    0.6696 H   0  0  0  0  0
   13.7731    6.6082    1.8527 H   0  0  0  0  0
   12.1050    4.7524    5.5463 H   0  0  0  0  0
   12.5234    6.0413    7.6160 H   0  0  0  0  0
   13.3267    8.3856    7.4803 H   0  0  0  0  0
   13.7021    9.4435    5.2694 H   0  0  0  0  0
   13.2794    8.1842    3.1951 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  5  6  1  0  0  0
  5 49  1  0  0  0
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  6  8  1  0  0  0
  6  7  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 11 12  1  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
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 39 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL173049

>  <PubChem CID>
44384068

>  <Formula>
C30H39N5O4

>  <Molecular Weight>
533.673000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[methyl(3-methylbutyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C30H39N5O4/c1-19(2)15-16-35(5)30(39)26(17-23-18-31-25-14-10-9-13-24(23)25)34-28(37)21(4)32-27(36)20(3)33-29(38)22-11-7-6-8-12-22/h6-14,18-21,26,31H,15-17H2,1-5H3,(H,32,36)(H,33,38)(H,34,37)/t20-,21-,26+/m0/s1

>  <InChI Key>
DEFOHDNYVBMDEY-ISJBWFOZSA-N

