
 CHEMBL538008

 82 85  0  0  0  0  0  0  0  0999 V2000
    1.6688    4.5213   -2.8747 C   0  0  0  0  0
    1.2515    4.3655   -1.4236 C   0  0  0  0  0
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    1.5376    3.5786   -3.4163 H   0  0  0  0  0
    2.7271    4.7893   -2.9545 H   0  0  0  0  0
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    4.9609    2.0395   -1.9497 H   0  0  0  0  0
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    8.4372    3.0608   -0.7692 H   0  0  0  0  0
    9.2149    1.6666   -1.4983 H   0  0  0  0  0
    7.8471    3.9597   -2.9797 H   0  0  0  0  0
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    6.8089    0.9325   -4.9265 H   0  0  0  0  0
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    7.7136   -0.0647   -2.8413 H   0  0  0  0  0
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    8.9964    3.0958   -7.8195 H   0  0  0  0  0
    7.3790    2.8410   -7.1768 H   0  0  0  0  0
    7.1996    0.7170   -8.5378 H   0  0  0  0  0
    8.7965    1.0328   -9.2121 H   0  0  0  0  0
    7.9617    3.2308  -10.1348 H   0  0  0  0  0
    6.3629    2.8724   -9.5128 H   0  0  0  0  0
    8.9322    1.9137  -12.0199 H   0  0  0  0  0
    8.4247    0.6311  -14.0691 H   0  0  0  0  0
    6.1897   -0.3997  -14.3756 H   0  0  0  0  0
    4.4608   -0.1531  -12.6148 H   0  0  0  0  0
    4.9517    1.1233  -10.5587 H   0  0  0  0  0
   10.9428    1.3390   -6.8648 H   0  0  0  0  0
   12.4489   -0.3050   -5.6958 H   0  0  0  0  0
   13.3195   -1.6627   -6.4278 H   0  0  0  0  0
   11.7792   -1.9308   -5.5927 H   0  0  0  0  0
   10.9287   -2.1974   -9.2928 H   0  0  0  0  0
   10.9625   -3.1136   -7.7859 H   0  0  0  0  0
   12.4791   -2.7166   -8.6059 H   0  0  0  0  0
   11.7675    0.1291   -9.2403 H   0  0  0  0  0
   13.1904   -0.3539   -8.6177 H   0  0  0  0  0
    8.4777   -0.8048   -0.6395 H   0  0  0  0  0
    8.1517   -1.8884    1.5641 H   0  0  0  0  0
    6.5242   -0.9666    3.1882 H   0  0  0  0  0
    5.2012    1.0499    2.6273 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL538008

>  <PubChem CID>
44314965

>  <Formula>
C32H43N3O4

>  <Molecular Weight>
533.713000

>  <IUPAC Name>
ethyl 2-[(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)CC1CC2(CCN(CC2)C(=O)C(CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14

>  <Isomeric SMILES>
CCOC(=O)C[C@H]1CC2(CCN(CC2)C(=O)[C@@H](CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14

>  <InChI Std. ID>
InChI=1S/C32H43N3O4/c1-4-39-28(36)21-24-22-32(26-15-9-8-14-25(24)26)17-19-35(20-18-32)29(37)27(34-30(38)31(2,3)33)16-10-13-23-11-6-5-7-12-23/h5-9,11-12,14-15,24,27H,4,10,13,16-22,33H2,1-3H3,(H,34,38)/t24-,27+/m0/s1

>  <InChI Key>
IGKWNYOELQVDDA-RPLLCQBOSA-N

