
 CHEMBL508974

 82 84  0  0  0  0  0  0  0  0999 V2000
    2.6592    2.9216    9.2537 C   0  0  0  0  0
    1.6368    3.3458    8.2161 C   0  0  0  0  0
    2.1089    4.4646    7.4502 O   0  0  0  0  0
    2.8758    4.1784    6.3565 C   0  0  0  0  0
    3.2704    3.0670    6.0345 O   0  0  0  0  0
    3.1998    5.4798    5.6286 C   0  0  0  0  0
    4.1029    5.3262    4.4950 N   0  0  0  0  0
    3.5975    5.0599    3.2416 C   0  0  0  0  0
    2.4035    4.9070    3.0089 O   0  0  0  0  0
    4.5843    5.1243    2.2782 N   0  0  0  0  0
    4.4659    4.7756    0.9552 C   0  0  0  0  0
    5.2981    5.1443    0.0484 N   0  0  0  0  0
    6.4391    6.0124    0.3029 C   0  0  0  0  0
    6.0046    7.4787    0.3104 C   0  0  0  0  0
    5.4469    7.9415   -1.0449 C   0  0  0  0  0
    4.9629    9.3966   -0.9917 C   0  0  0  0  0
    4.5324    9.8682   -2.3971 C   0  0  0  0  0
    3.3578    9.9042   -2.7589 O   0  0  0  0  0
    5.5899   10.1729   -3.2236 N   0  0  0  0  0
    5.4028   10.6292   -4.5813 C   0  0  0  0  0
    6.7117   10.5398   -5.3211 C   0  0  0  0  0
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   10.4461   10.1218   -7.0998 O   0  0  0  0  0
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    2.9252   10.6247    3.2224 C   0  0  0  0  0
    3.0961   11.8911    3.8038 C   0  0  0  0  0
    3.4734   12.0139    5.1423 C   0  0  0  0  0
    3.7077   10.8754    5.9104 C   0  0  0  0  0
    3.5700    9.6120    5.3403 C   0  0  0  0  0
    3.1825    9.4850    4.0050 C   0  0  0  0  0
    1.3398   11.3308    1.2955 C   0  0  0  0  0
    0.2057   11.4653    2.1183 C   0  0  0  0  0
   -0.9087   12.1950    1.7000 C   0  0  0  0  0
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    0.1811   12.6474   -0.3981 C   0  0  0  0  0
    1.3017   11.9265    0.0231 C   0  0  0  0  0
    3.4136    4.0100    0.5782 N   0  0  0  0  0
    2.2514    2.1340    9.8947 H   0  0  0  0  0
    2.9524    3.7689    9.8815 H   0  0  0  0  0
    3.5697    2.5442    8.7777 H   0  0  0  0  0
    0.7246    3.6783    8.7232 H   0  0  0  0  0
    1.3572    2.5123    7.5623 H   0  0  0  0  0
    3.7090    6.1436    6.3339 H   0  0  0  0  0
    2.2655    5.9408    5.2925 H   0  0  0  0  0
    4.9829    4.8671    4.6948 H   0  0  0  0  0
    5.4033    5.6375    2.5467 H   0  0  0  0  0
    7.1771    5.8550   -0.4923 H   0  0  0  0  0
    6.9512    5.7562    1.2364 H   0  0  0  0  0
    6.8682    8.1023    0.5719 H   0  0  0  0  0
    5.2555    7.6312    1.0955 H   0  0  0  0  0
    4.6150    7.2942   -1.3509 H   0  0  0  0  0
    6.2250    7.8311   -1.8101 H   0  0  0  0  0
    5.7810   10.0446   -0.6559 H   0  0  0  0  0
    6.5074   10.2981   -2.8149 H   0  0  0  0  0
    5.0385   11.6639   -4.5503 H   0  0  0  0  0
    4.6290   10.0289   -5.0720 H   0  0  0  0  0
    6.4205    8.4808   -5.9286 H   0  0  0  0  0
    8.6403    8.2801   -7.0029 H   0  0  0  0  0
    9.5462   12.3413   -5.9087 H   0  0  0  0  0
    7.3402   12.5569   -4.8415 H   0  0  0  0  0
   10.9589   10.9387   -6.9894 H   0  0  0  0  0
    2.9701    9.0857   -0.3744 H   0  0  0  0  0
    2.1279    9.4336    1.6605 H   0  0  0  0  0
    2.9348   12.7923    3.2142 H   0  0  0  0  0
    3.5896   13.0010    5.5824 H   0  0  0  0  0
    4.0049   10.9750    6.9509 H   0  0  0  0  0
    3.7665    8.7262    5.9367 H   0  0  0  0  0
    3.0830    8.4893    3.5776 H   0  0  0  0  0
    0.1800   10.9986    3.1020 H   0  0  0  0  0
   -1.7690   12.2942    2.3566 H   0  0  0  0  0
   -1.7912   13.3449    0.1089 H   0  0  0  0  0
    0.1696   13.0949   -1.3891 H   0  0  0  0  0
    2.1331   11.8358   -0.6740 H   0  0  0  0  0
    2.5853    4.0931    1.1656 H   0  0  0  0  0
    3.2277    4.0461   -0.4160 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
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  4  5  2  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
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  7  8  1  0  0  0
  7 52  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL508974

>  <PubChem CID>
10008757

>  <Formula>
C32H38N6O6

>  <Molecular Weight>
602.692000

>  <IUPAC Name>
ethyl 2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]acetate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)CNC(=O)NC(=NCCCC(C(=O)NCC1=CC=C(C=C1)O)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)N

>  <Isomeric SMILES>
CCOC(=O)CNC(=O)NC(=NCCC[C@H](C(=O)NCC1=CC=C(C=C1)O)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C32H38N6O6/c1-2-44-27(40)21-36-32(43)38-31(33)34-19-9-14-26(29(41)35-20-22-15-17-25(39)18-16-22)37-30(42)28(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,15-18,26,28,39H,2,9,14,19-21H2,1H3,(H,35,41)(H,37,42)(H4,33,34,36,38,43)/t26-/m1/s1

>  <InChI Key>
DLLWIQHESQBDLY-AREMUKBSSA-N

