
 MLS000834649

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.7783   -0.9055    0.8347 C   0  0  0  0  0
    2.7302   -0.0327    1.4684 N   0  0  0  0  0
    3.9374   -0.4839    1.9327 C   0  0  0  0  0
    4.2498   -1.6720    1.8849 O   0  0  0  0  0
    4.8236    0.4861    2.5296 C   0  0  0  0  0
    4.8991    1.8735    2.5857 C   0  0  0  0  0
    5.9956    2.2655    3.3561 N   0  0  0  0  0
    6.5682    1.1538    3.7490 C   0  0  0  0  0
    5.9213    0.0651    3.2541 N   0  0  0  0  0
    4.0263    2.8707    1.9608 C   0  0  0  0  0
    3.0327    2.5818    1.2990 O   0  0  0  0  0
    4.4359    4.1632    2.1798 N   0  0  0  0  0
    3.6864    5.3237    1.7124 C   0  0  0  0  0
    3.0175    6.0872    2.8682 C   0  0  0  0  0
    2.0177    5.2940    3.6760 C   0  0  0  0  0
    2.1481    5.2196    5.0700 C   0  0  0  0  0
    1.2180    4.5128    5.8327 C   0  0  0  0  0
    0.1463    3.8764    5.2112 C   0  0  0  0  0
    0.0009    3.9513    3.8278 C   0  0  0  0  0
    0.9271    4.6624    3.0639 C   0  0  0  0  0
    4.6179    6.3100    1.0117 C   0  0  0  0  0
    5.8062    6.4623    1.2810 O   0  0  0  0  0
    3.8998    7.0759    0.1434 O   0  0  0  0  0
    4.5323    8.2811   -0.3026 C   0  0  0  0  0
    4.0643    9.4030    0.5896 C   0  0  0  0  0
    2.8700   10.0842    0.3142 C   0  0  0  0  0
    2.4071   11.0786    1.1780 C   0  0  0  0  0
    3.1263   11.3939    2.3293 C   0  0  0  0  0
    4.3099   10.7174    2.6177 C   0  0  0  0  0
    4.7769    9.7262    1.7533 C   0  0  0  0  0
    0.7850   -0.4590    0.9241 H   0  0  0  0  0
    2.0449   -1.0028   -0.2208 H   0  0  0  0  0
    1.7844   -1.8924    1.3052 H   0  0  0  0  0
    2.5653    0.9709    1.4099 H   0  0  0  0  0
    7.4446    1.0752    4.3791 H   0  0  0  0  0
    6.1674   -0.9062    3.3990 H   0  0  0  0  0
    5.2949    4.2861    2.7138 H   0  0  0  0  0
    2.9455    4.9858    0.9788 H   0  0  0  0  0
    2.4990    6.9747    2.4809 H   0  0  0  0  0
    3.8001    6.4739    3.5361 H   0  0  0  0  0
    2.9764    5.7126    5.5743 H   0  0  0  0  0
    1.3302    4.4606    6.9123 H   0  0  0  0  0
   -0.5768    3.3242    5.8049 H   0  0  0  0  0
   -0.8355    3.4568    3.3413 H   0  0  0  0  0
    0.7897    4.7110    1.9861 H   0  0  0  0  0
    4.2131    8.4624   -1.3352 H   0  0  0  0  0
    5.6260    8.2089   -0.3241 H   0  0  0  0  0
    2.2872    9.8372   -0.5705 H   0  0  0  0  0
    1.4803   11.6022    0.9573 H   0  0  0  0  0
    2.7616   12.1634    3.0049 H   0  0  0  0  0
    4.8672   10.9573    3.5196 H   0  0  0  0  0
    5.6965    9.1971    1.9988 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
MLS000834649

>  <PubChem CID>
16196420

>  <Formula>
C22H22N4O4

>  <Molecular Weight>
406.442000

>  <IUPAC Name>
benzyl (2S)-2-[[5-(methylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC(=O)C1=C(N=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3

>  <Isomeric SMILES>
CNC(=O)C1=C(N=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H22N4O4/c1-23-20(27)18-19(25-14-24-18)21(28)26-17(12-15-8-4-2-5-9-15)22(29)30-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,23,27)(H,24,25)(H,26,28)/t17-/m0/s1

>  <InChI Key>
BHYZKAIIAPSNJI-KRWDZBQOSA-N

