
 CHEMBL91765

 76 78  0  0  0  0  0  0  0  0999 V2000
    5.8008    0.1184   -5.2095 C   0  0  0  0  0
    5.0987    1.4571   -4.9543 C   0  0  0  0  0
    5.8923    2.5707   -5.6550 C   0  0  0  0  0
    3.6673    1.4620   -5.5006 C   0  0  0  0  0
    5.1647    1.7830   -3.5415 O   0  0  0  0  0
    4.5065    1.0479   -2.6218 C   0  0  0  0  0
    3.6710    0.1844   -2.8572 O   0  0  0  0  0
    4.9001    1.2886   -1.3403 N   0  0  0  0  0
    5.9149    2.2192   -0.8226 C   0  0  0  0  0
    7.1439    2.4089   -1.7276 C   0  0  0  0  0
    8.3642    2.8949   -1.0021 C   0  0  0  0  0
    8.7186    4.2119   -0.7831 C   0  0  0  0  0
    9.9427    4.2311   -0.1717 N   0  0  0  0  0
   10.3967    2.9482    0.0268 C   0  0  0  0  0
   11.5973    2.4898    0.5831 C   0  0  0  0  0
   11.7988    1.1073    0.6415 C   0  0  0  0  0
   10.8348    0.2211    0.1678 C   0  0  0  0  0
    9.6422    0.6965   -0.3883 C   0  0  0  0  0
    9.4175    2.0862   -0.4677 C   0  0  0  0  0
    5.2506    3.5742   -0.5320 C   0  0  0  0  0
    4.8805    4.3292   -1.4366 O   0  0  0  0  0
    4.9848    3.9858    0.7425 N   0  0  0  0  0
    4.9872    3.2778    2.0357 C   0  0  0  0  0
    3.9915    2.1048    2.0783 C   0  0  0  0  0
    3.5269    1.8330    3.4941 C   0  0  0  0  0
    2.5843    2.6762    4.1018 C   0  0  0  0  0
    2.2091    2.4786    5.4309 C   0  0  0  0  0
    2.7633    1.4319    6.1633 C   0  0  0  0  0
    3.6925    0.5816    5.5662 C   0  0  0  0  0
    4.0764    0.7821    4.2385 C   0  0  0  0  0
    6.4100    2.8762    2.4720 C   0  0  0  0  0
    6.8171    1.7148    2.3778 O   0  0  0  0  0
    7.3101    3.8053    2.9120 N   0  0  0  0  0
    7.0965    5.1154    3.5490 C   0  0  0  0  0
    6.3555    6.1544    2.7219 C   0  0  0  0  0
    6.6062    7.5171    3.2976 C   0  0  0  0  0
    5.8848    8.1291    4.0643 O   0  0  0  0  0
    7.7796    8.0437    2.9000 O   0  0  0  0  0
    6.4325    4.8713    4.9146 C   0  0  0  0  0
    5.2375    5.0291    5.1276 O   0  0  0  0  0
    7.2566    4.3800    5.8888 N   0  0  0  0  0
    5.2808   -0.7100   -4.7181 H   0  0  0  0  0
    6.8185    0.1307   -4.8017 H   0  0  0  0  0
    5.8590   -0.1073   -6.2794 H   0  0  0  0  0
    6.9145    2.6302   -5.2629 H   0  0  0  0  0
    5.4332    3.5493   -5.4716 H   0  0  0  0  0
    5.9470    2.4118   -6.7372 H   0  0  0  0  0
    3.0957    0.5935   -5.1609 H   0  0  0  0  0
    3.6618    1.4355   -6.5961 H   0  0  0  0  0
    3.1250    2.3539   -5.1693 H   0  0  0  0  0
    4.3736    0.7455   -0.6715 H   0  0  0  0  0
    6.2415    1.7557    0.1043 H   0  0  0  0  0
    6.9339    3.1200   -2.5365 H   0  0  0  0  0
    7.3957    1.4566   -2.2122 H   0  0  0  0  0
    8.2177    5.1350   -1.0461 H   0  0  0  0  0
   10.4600    5.0649    0.0683 H   0  0  0  0  0
   12.3558    3.1763    0.9438 H   0  0  0  0  0
   12.7250    0.7177    1.0577 H   0  0  0  0  0
   11.0102   -0.8506    0.2213 H   0  0  0  0  0
    8.9019   -0.0046   -0.7625 H   0  0  0  0  0
    4.4627    4.8542    0.7221 H   0  0  0  0  0
    4.6342    4.0234    2.7510 H   0  0  0  0  0
    4.4181    1.1926    1.6463 H   0  0  0  0  0
    3.1060    2.3360    1.4713 H   0  0  0  0  0
    2.1509    3.5093    3.5527 H   0  0  0  0  0
    1.4942    3.1514    5.8980 H   0  0  0  0  0
    2.4750    1.2833    7.2003 H   0  0  0  0  0
    4.1266   -0.2338    6.1387 H   0  0  0  0  0
    4.8189    0.1210    3.7953 H   0  0  0  0  0
    8.1964    3.3530    3.1085 H   0  0  0  0  0
    8.1099    5.4877    3.7509 H   0  0  0  0  0
    5.2715    6.0171    2.7095 H   0  0  0  0  0
    6.6902    6.1502    1.6779 H   0  0  0  0  0
    7.7891    8.9314    3.3218 H   0  0  0  0  0
    8.1924    4.0464    5.7053 H   0  0  0  0  0
    6.8231    4.1232    6.7684 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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  1 44  1  0  0  0
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  3 45  1  0  0  0
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 26 27  1  0  0  0
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 31 32  2  0  0  0
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 33 70  1  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL91765

>  <PubChem CID>
44326885

>  <Formula>
C29H35N5O7

>  <Molecular Weight>
565.627000

>  <IUPAC Name>
(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C29H35N5O7/c1-29(2,3)41-28(40)34-23(14-18-16-31-20-12-8-7-11-19(18)20)27(39)33-22(13-17-9-5-4-6-10-17)26(38)32-21(25(30)37)15-24(35)36/h4-12,16,21-23,31H,13-15H2,1-3H3,(H2,30,37)(H,32,38)(H,33,39)(H,34,40)(H,35,36)/t21-,22-,23-/m0/s1

>  <InChI Key>
MVUAEZFRJUUYIN-VABKMULXSA-N

