
 CHEMBL284785

 79 80  0  0  0  0  0  0  0  0999 V2000
    2.7162    6.5821   -2.4972 C   0  0  0  0  0
    3.6339    5.4401   -2.9483 C   0  0  0  0  0
    4.0803    5.7093   -4.3805 C   0  0  0  0  0
    4.8097    5.3092   -1.9588 C   0  0  0  0  0
    5.6619    4.0262   -2.0808 C   0  0  0  0  0
    6.5603    3.9390   -3.3413 C   0  0  0  0  0
    6.6950    2.8931   -3.9761 O   0  0  0  0  0
    7.2736    5.0696   -3.6761 N   0  0  0  0  0
    8.0306    5.1762   -4.9399 C   0  0  0  0  0
    7.1366    5.6808   -6.0820 C   0  0  0  0  0
    7.7871    5.8297   -7.4255 C   0  0  0  0  0
    7.9139    7.0187   -8.1198 C   0  0  0  0  0
    8.5268    6.7633   -9.3139 N   0  0  0  0  0
    8.7986    5.4213   -9.4291 C   0  0  0  0  0
    9.4091    4.7175  -10.4742 C   0  0  0  0  0
    9.5498    3.3357  -10.3282 C   0  0  0  0  0
    9.0875    2.6868   -9.1859 C   0  0  0  0  0
    8.4750    3.4060   -8.1512 C   0  0  0  0  0
    8.3347    4.8047   -8.2648 C   0  0  0  0  0
    9.2278    6.0964   -4.6420 C   0  0  0  0  0
    9.3160    7.2631   -5.0100 O   0  0  0  0  0
   10.1714    5.4939   -3.8262 N   0  0  0  0  0
   11.4828    6.0646   -3.5927 C   0  0  0  0  0
   11.6512    6.5762   -2.1762 C   0  0  0  0  0
   13.0836    6.9687   -1.9665 C   0  0  0  0  0
   13.9901    6.2314   -1.6202 O   0  0  0  0  0
   13.3145    8.2651   -2.2473 O   0  0  0  0  0
    6.5164    3.8839   -0.8980 N   0  0  0  0  0
    5.9926    3.4839    0.3089 C   0  0  0  0  0
    4.8318    3.0953    0.3936 O   0  0  0  0  0
    6.8646    3.5918    1.4022 N   0  0  0  0  0
    8.3256    3.5898    1.1714 C   0  0  0  0  0
    8.9031    4.9985    0.9796 C   0  0  0  0  0
    8.6412    5.4782   -0.3452 O   0  0  0  0  0
    6.3506    3.3147    2.7973 C   0  0  0  0  0
    4.9998    4.0220    3.0781 C   0  0  0  0  0
    6.1786    1.7972    2.9950 C   0  0  0  0  0
    7.3065    3.8396    3.9023 C   0  0  0  0  0
    2.3021    6.3794   -1.5043 H   0  0  0  0  0
    1.8754    6.7050   -3.1883 H   0  0  0  0  0
    3.2594    7.5326   -2.4524 H   0  0  0  0  0
    3.0485    4.5127   -2.9352 H   0  0  0  0  0
    4.7897    6.5420   -4.4202 H   0  0  0  0  0
    3.2313    5.9684   -5.0217 H   0  0  0  0  0
    4.5420    4.8213   -4.8158 H   0  0  0  0  0
    4.3795    5.3315   -0.9482 H   0  0  0  0  0
    5.4426    6.2033   -2.0109 H   0  0  0  0  0
    4.9860    3.1621   -2.1124 H   0  0  0  0  0
    7.1527    5.9171   -3.1368 H   0  0  0  0  0
    8.4240    4.1858   -5.1976 H   0  0  0  0  0
    6.6958    6.6451   -5.7969 H   0  0  0  0  0
    6.2952    4.9886   -6.2093 H   0  0  0  0  0
    7.6187    8.0265   -7.8582 H   0  0  0  0  0
    8.7425    7.4552  -10.0179 H   0  0  0  0  0
    9.7608    5.2213  -11.3686 H   0  0  0  0  0
   10.0218    2.7600  -11.1210 H   0  0  0  0  0
    9.1991    1.6091   -9.0957 H   0  0  0  0  0
    8.1094    2.8811   -7.2732 H   0  0  0  0  0
    9.9713    4.5598   -3.4825 H   0  0  0  0  0
   11.6730    6.8673   -4.3142 H   0  0  0  0  0
   12.2049    5.2672   -3.8006 H   0  0  0  0  0
   11.3988    5.8071   -1.4378 H   0  0  0  0  0
   10.9933    7.4289   -1.9710 H   0  0  0  0  0
   14.2824    8.3795   -2.1198 H   0  0  0  0  0
    7.3338    4.4855   -0.8567 H   0  0  0  0  0
    8.5354    2.9770    0.2864 H   0  0  0  0  0
    8.8276    3.0877    2.0003 H   0  0  0  0  0
    9.9896    4.9711    1.1061 H   0  0  0  0  0
    8.4763    5.7101    1.6921 H   0  0  0  0  0
    9.0185    6.3764   -0.3875 H   0  0  0  0  0
    4.1630    3.5827    2.5293 H   0  0  0  0  0
    5.0533    5.0861    2.8230 H   0  0  0  0  0
    4.7253    3.9453    4.1379 H   0  0  0  0  0
    7.1260    1.2708    2.8330 H   0  0  0  0  0
    5.4490    1.3764    2.2955 H   0  0  0  0  0
    5.8361    1.5641    4.0099 H   0  0  0  0  0
    8.2500    3.2879    3.9452 H   0  0  0  0  0
    6.8559    3.7353    4.8976 H   0  0  0  0  0
    7.5352    4.9005    3.7563 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
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 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 58  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
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 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 71  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
 37 74  1  0  0  0
 37 75  1  0  0  0
 37 76  1  0  0  0
 38 77  1  0  0  0
 38 78  1  0  0  0
 38 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL284785

>  <PubChem CID>
44279458

>  <Formula>
C27H41N5O6

>  <Molecular Weight>
531.654000

>  <IUPAC Name>
3-[[(2R)-2-[[(2S)-2-[[tert-butyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC(=O)O)NC(=O)N(CCO)C(C)(C)C

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

>  <InChI Std. ID>
InChI=1S/C27H41N5O6/c1-17(2)14-21(31-26(38)32(12-13-33)27(3,4)5)25(37)30-22(24(36)28-11-10-23(34)35)15-18-16-29-20-9-7-6-8-19(18)20/h6-9,16-17,21-22,29,33H,10-15H2,1-5H3,(H,28,36)(H,30,37)(H,31,38)(H,34,35)/t21-,22+/m0/s1

>  <InChI Key>
CDQLBYLNYKJEOM-FCHUYYIVSA-N

