
 CHEMBL95208

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.4035    2.4515    0.6819 C   0  0  0  0  0
    1.4268    1.4424   -0.4673 C   0  0  0  0  0
    0.1898    1.6622   -1.3454 C   0  0  0  0  0
    2.7015    1.5228   -1.3419 C   0  0  0  0  0
    4.0025    1.1049   -0.6374 C   0  0  0  0  0
    5.1800    0.9871   -1.6402 C   0  0  0  0  0
    6.1304    1.7732   -1.6417 O   0  0  0  0  0
    5.0940   -0.0523   -2.5418 N   0  0  0  0  0
    6.1147   -0.2102   -3.5596 C   0  0  0  0  0
    5.8431    0.6891   -4.7664 C   0  0  0  0  0
    4.7215    1.0573   -5.1053 O   0  0  0  0  0
    6.9405    0.9992   -5.5170 N   0  0  0  0  0
    4.4107    2.0998    0.3487 N   0  0  0  0  0
    4.9527    1.7319    1.5600 C   0  0  0  0  0
    5.0506    0.5605    1.9141 O   0  0  0  0  0
    5.4967    2.8926    2.3767 C   0  0  0  0  0
    4.6715    4.1729    2.3220 C   0  0  0  0  0
    4.9946    4.8419    3.6402 C   0  0  0  0  0
    5.0004    3.7281    4.5785 N   0  0  0  0  0
    5.5625    2.5674    3.8710 C   0  0  0  0  0
    2.0965    2.1632    1.4757 H   0  0  0  0  0
    0.4113    2.5014    1.1443 H   0  0  0  0  0
    1.6631    3.4577    0.3362 H   0  0  0  0  0
    1.3548    0.4347   -0.0380 H   0  0  0  0  0
    0.2245    2.6386   -1.8408 H   0  0  0  0  0
   -0.7277    1.6179   -0.7485 H   0  0  0  0  0
    0.1187    0.8894   -2.1176 H   0  0  0  0  0
    2.8083    2.5390   -1.7442 H   0  0  0  0  0
    2.5465    0.8717   -2.2118 H   0  0  0  0  0
    3.8750    0.1278   -0.1570 H   0  0  0  0  0
    4.1871   -0.4592   -2.7313 H   0  0  0  0  0
    6.0932   -1.2508   -3.8957 H   0  0  0  0  0
    7.0993    0.0124   -3.1359 H   0  0  0  0  0
    7.8779    0.9232   -5.1414 H   0  0  0  0  0
    6.7986    1.6509   -6.2799 H   0  0  0  0  0
    4.7231    2.9830   -0.0372 H   0  0  0  0  0
    6.5103    3.1025    2.0095 H   0  0  0  0  0
    3.5987    3.9569    2.2542 H   0  0  0  0  0
    4.9436    4.8032    1.4691 H   0  0  0  0  0
    5.9803    5.3197    3.6042 H   0  0  0  0  0
    4.2493    5.5950    3.9114 H   0  0  0  0  0
    5.5408    3.9442    5.4138 H   0  0  0  0  0
    6.6036    2.4096    4.1745 H   0  0  0  0  0
    4.9938    1.6754    4.1516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL95208

>  <PubChem CID>
44329670

>  <Formula>
C13H24N4O3

>  <Molecular Weight>
284.360000

>  <IUPAC Name>
(3S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-3-carboxamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCNC1

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@H]1CCNC1

>  <InChI Std. ID>
InChI=1S/C13H24N4O3/c1-8(2)5-10(13(20)16-7-11(14)18)17-12(19)9-3-4-15-6-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,20)(H,17,19)/t9-,10-/m0/s1

>  <InChI Key>
ARZDSJASHXAAOD-UWVGGRQHSA-N

