
 Pyroglutamyl-phenylalanyl-prolinamide

 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.9226    0.1655    0.4037 C   0  0  0  0  0
   -0.8358    1.6671    0.1545 C   0  0  0  0  0
    0.3364    1.7956   -0.8157 C   0  0  0  0  0
    1.2328    0.7081   -0.4153 N   0  0  0  0  0
    0.5335   -0.2760    0.3998 C   0  0  0  0  0
    2.5871    0.7624   -0.6511 C   0  0  0  0  0
    3.0857    1.6951   -1.2945 O   0  0  0  0  0
    3.4896   -0.3196   -0.0149 C   0  0  0  0  0
    4.2280   -1.1257   -1.0962 C   0  0  0  0  0
    3.3001   -1.9038   -1.9997 C   0  0  0  0  0
    2.7772   -1.3066   -3.1559 C   0  0  0  0  0
    1.8861   -2.0015   -3.9732 C   0  0  0  0  0
    1.5194   -3.3058   -3.6519 C   0  0  0  0  0
    2.0422   -3.9147   -2.5122 C   0  0  0  0  0
    2.9252   -3.2164   -1.6853 C   0  0  0  0  0
    4.4387    0.4220    0.8315 N   0  0  0  0  0
    5.0599   -0.1458    1.9217 C   0  0  0  0  0
    4.8552   -1.3080    2.2631 O   0  0  0  0  0
    6.0680    0.7763    2.6353 C   0  0  0  0  0
    5.4457    2.0469    3.1976 C   0  0  0  0  0
    6.3145    2.3898    4.4091 C   0  0  0  0  0
    6.8716    1.0535    4.8264 C   0  0  0  0  0
    7.4490    0.8048    5.8715 O   0  0  0  0  0
    6.6599    0.1667    3.7976 N   0  0  0  0  0
   -0.1060    1.6411   -2.2851 C   0  0  0  0  0
   -1.1579    1.1271   -2.6499 O   0  0  0  0  0
    0.7943    2.1003   -3.2059 N   0  0  0  0  0
   -1.4294   -0.0777    1.3418 H   0  0  0  0  0
   -1.4690   -0.3233   -0.4106 H   0  0  0  0  0
   -0.5889    2.1757    1.0951 H   0  0  0  0  0
   -1.7724    2.0866   -0.2234 H   0  0  0  0  0
    0.8336    2.7661   -0.7039 H   0  0  0  0  0
    0.6641   -1.2780   -0.0194 H   0  0  0  0  0
    0.9530   -0.2482    1.4108 H   0  0  0  0  0
    2.9254   -0.9994    0.6275 H   0  0  0  0  0
    4.9307   -1.8243   -0.6220 H   0  0  0  0  0
    4.8544   -0.4643   -1.7095 H   0  0  0  0  0
    3.0556   -0.2901   -3.4259 H   0  0  0  0  0
    1.4764   -1.5244   -4.8597 H   0  0  0  0  0
    0.8267   -3.8474   -4.2911 H   0  0  0  0  0
    1.7596   -4.9357   -2.2676 H   0  0  0  0  0
    3.3206   -3.7079   -0.7985 H   0  0  0  0  0
    4.7170    1.3406    0.5009 H   0  0  0  0  0
    6.8839    1.0050    1.9401 H   0  0  0  0  0
    4.4127    1.8691    3.5227 H   0  0  0  0  0
    5.4219    2.8615    2.4665 H   0  0  0  0  0
    7.1402    3.0538    4.1366 H   0  0  0  0  0
    5.7220    2.8328    5.2139 H   0  0  0  0  0
    6.9528   -0.8024    3.8532 H   0  0  0  0  0
    1.7594    2.2630   -2.9328 H   0  0  0  0  0
    0.5834    1.9341   -4.1804 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 49  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
Pyroglutamyl-phenylalanyl-prolinamide

>  <PubChem CID>
161839

>  <Formula>
C19H24N4O4

>  <Molecular Weight>
372.425000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
-0.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C3CCC(=O)N3)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C19H24N4O4/c20-17(25)15-7-4-10-23(15)19(27)14(11-12-5-2-1-3-6-12)22-18(26)13-8-9-16(24)21-13/h1-3,5-6,13-15H,4,7-11H2,(H2,20,25)(H,21,24)(H,22,26)/t13-,14-,15-/m0/s1

>  <InChI Key>
ZETOYWKJNIJFCR-KKUMJFAQSA-N

