
 CHEMBL31436

 72 73  0  0  0  0  0  0  0  0999 V2000
    2.9149   -2.7385   -3.0700 C   0  0  0  0  0
    3.7187   -1.4330   -3.0075 C   0  0  0  0  0
    2.7965   -0.2719   -3.3894 C   0  0  0  0  0
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    6.3672    0.3255   -3.5260 O   0  0  0  0  0
    7.6599   -0.6698   -1.9212 N   0  0  0  0  0
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    3.3625    2.8696   -0.6987 N   0  0  0  0  0
    2.7790    3.8569    0.2207 C   0  0  0  0  0
    1.6461    4.5764   -0.5331 C   0  0  0  0  0
    2.1760    3.2237    1.4865 C   0  0  0  0  0
    3.8520    4.8813    0.6135 C   0  0  0  0  0
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    2.2287   -0.5061   -4.2966 H   0  0  0  0  0
    3.3619    0.6345   -3.6116 H   0  0  0  0  0
    4.9302   -2.2167   -1.4069 H   0  0  0  0  0
    3.5703   -1.2492   -0.8527 H   0  0  0  0  0
    5.7494   -0.2108   -0.3665 H   0  0  0  0  0
    7.7960   -0.7693   -0.9177 H   0  0  0  0  0
    8.5409   -1.3694   -3.6475 H   0  0  0  0  0
    9.7000    1.1034   -2.2657 H   0  0  0  0  0
    8.7491    1.1121   -3.7374 H   0  0  0  0  0
   10.5990   -1.4389   -5.2323 H   0  0  0  0  0
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   14.6840    1.3191   -5.8734 H   0  0  0  0  0
   14.9364    3.5649   -4.8341 H   0  0  0  0  0
   13.1817    4.4617   -3.3443 H   0  0  0  0  0
   11.1567    3.1292   -2.8352 H   0  0  0  0  0
   11.0343   -3.1794   -1.6384 H   0  0  0  0  0
    9.3760   -3.0794   -4.1349 H   0  0  0  0  0
    9.3410   -4.3859   -2.9666 H   0  0  0  0  0
   11.6338   -5.0369   -3.4838 H   0  0  0  0  0
   11.9007   -3.5579   -4.4363 H   0  0  0  0  0
   11.2363   -5.9593   -6.8594 H   0  0  0  0  0
    4.6890    1.6578   -2.3322 H   0  0  0  0  0
    3.4202    3.1428   -1.6673 H   0  0  0  0  0
    2.0207    5.0753   -1.4352 H   0  0  0  0  0
    1.1639    5.3360    0.0937 H   0  0  0  0  0
    0.8761    3.8648   -0.8527 H   0  0  0  0  0
    2.9471    2.8420    2.1618 H   0  0  0  0  0
    1.5070    2.3930    1.2348 H   0  0  0  0  0
    1.5988    3.9602    2.0578 H   0  0  0  0  0
    4.6891    4.4021    1.1353 H   0  0  0  0  0
    3.4419    5.6547    1.2723 H   0  0  0  0  0
    4.2633    5.3777   -0.2718 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL31436

>  <PubChem CID>
44279338

>  <Formula>
C25H37N5O5

>  <Molecular Weight>
487.601000

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

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

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

>  <InChI Std. ID>
InChI=1S/C25H37N5O5/c1-15(2)12-19(29-24(35)30-25(3,4)5)23(34)28-20(22(33)26-11-10-21(31)32)13-16-14-27-18-9-7-6-8-17(16)18/h6-9,14-15,19-20,27H,10-13H2,1-5H3,(H,26,33)(H,28,34)(H,31,32)(H2,29,30,35)/t19-,20+/m0/s1

>  <InChI Key>
ASRMTGCQSRDGBE-VQTJNVASSA-N

