
 CHEMBL552911

 77 80  0  0  0  0  0  0  0  0999 V2000
    3.7100   -1.7660   -2.3607 C   0  0  0  0  0
    4.1537   -1.5136   -0.9316 C   0  0  0  0  0
    4.7882   -0.2301   -0.8212 O   0  0  0  0  0
    3.9444    0.8315   -0.6456 C   0  0  0  0  0
    2.7246    0.7454   -0.6014 O   0  0  0  0  0
    4.7420    2.1171   -0.5232 C   0  0  0  0  0
    3.9844    3.1841    0.2988 C   0  0  0  0  0
    4.3760    4.5851   -0.2582 C   0  0  0  0  0
    5.5888    5.1921    0.4851 C   0  0  0  0  0
    5.2288    5.7108    1.8807 C   0  0  0  0  0
    4.0675    6.5964    1.8344 N   0  0  0  0  0
    2.8761    5.9875    1.2436 C   0  0  0  0  0
    3.1765    5.5577   -0.1932 C   0  0  0  0  0
    4.2009    7.9142    2.2621 C   0  0  0  0  0
    5.2897    8.3575    2.6530 O   0  0  0  0  0
    2.9738    8.8500    2.2689 C   0  0  0  0  0
    2.4005    8.9350    3.6902 C   0  0  0  0  0
    1.9103    7.6791    4.1583 O   0  0  0  0  0
    0.5078    7.5064    3.9676 C   0  0  0  0  0
    0.0559    6.1671    4.5064 C   0  0  0  0  0
   -1.2803    5.7739    4.3319 C   0  0  0  0  0
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   -0.8635    3.7067    5.5150 C   0  0  0  0  0
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    0.9191    5.3072    5.2028 C   0  0  0  0  0
    3.4338   10.1651    1.8179 N   0  0  0  0  0
    2.6197   11.0485    1.1524 C   0  0  0  0  0
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    3.2978   12.4004    0.7874 C   0  0  0  0  0
    4.4930   12.1618   -0.1425 C   0  0  0  0  0
    2.2890   13.3324    0.1061 C   0  0  0  0  0
    3.7902   13.0274    2.0366 N   0  0  0  0  0
    4.7551    4.2184   -1.6797 C   0  0  0  0  0
    4.9506    5.0729   -2.7584 C   0  0  0  0  0
    5.3314    4.5327   -3.9885 C   0  0  0  0  0
    5.5280    3.1535   -4.1300 C   0  0  0  0  0
    5.3465    2.2976   -3.0428 C   0  0  0  0  0
    4.9481    2.8378   -1.8260 C   0  0  0  0  0
    3.3002   -2.7747   -2.4661 H   0  0  0  0  0
    4.5515   -1.6511   -3.0514 H   0  0  0  0  0
    2.9445   -1.0468   -2.6686 H   0  0  0  0  0
    4.8970   -2.2628   -0.6404 H   0  0  0  0  0
    3.3171   -1.6035   -0.2293 H   0  0  0  0  0
    5.7099    1.9149   -0.0489 H   0  0  0  0  0
    2.9001    3.0410    0.1988 H   0  0  0  0  0
    4.2005    3.0714    1.3669 H   0  0  0  0  0
    6.4037    4.4619    0.5685 H   0  0  0  0  0
    5.9878    6.0331   -0.0986 H   0  0  0  0  0
    4.9769    4.8811    2.5508 H   0  0  0  0  0
    6.0990    6.2122    2.3157 H   0  0  0  0  0
    2.0160    6.6533    1.2447 H   0  0  0  0  0
    2.6021    5.1251    1.8622 H   0  0  0  0  0
    2.2830    5.1037   -0.6396 H   0  0  0  0  0
    3.3914    6.4573   -0.7847 H   0  0  0  0  0
    2.2090    8.5217    1.5681 H   0  0  0  0  0
    1.6206    9.7046    3.7551 H   0  0  0  0  0
    3.1902    9.2410    4.3870 H   0  0  0  0  0
    0.2795    7.5628    2.8977 H   0  0  0  0  0
   -0.0298    8.2979    4.5029 H   0  0  0  0  0
   -1.9785    6.4225    3.8074 H   0  0  0  0  0
   -2.7732    4.2591    4.6911 H   0  0  0  0  0
   -1.2180    2.7564    5.9052 H   0  0  0  0  0
    1.1460    3.4320    6.2395 H   0  0  0  0  0
    1.9582    5.5864    5.3681 H   0  0  0  0  0
    4.3301   10.5007    2.1653 H   0  0  0  0  0
    5.2764   11.5649    0.3388 H   0  0  0  0  0
    4.9497   13.1076   -0.4573 H   0  0  0  0  0
    4.1846   11.6204   -1.0439 H   0  0  0  0  0
    1.4409   13.5557    0.7642 H   0  0  0  0  0
    1.8808   12.8714   -0.8014 H   0  0  0  0  0
    2.7497   14.2834   -0.1831 H   0  0  0  0  0
    2.9873   13.2359    2.6332 H   0  0  0  0  0
    4.2048   13.9324    1.8134 H   0  0  0  0  0
    4.8217    6.1462   -2.6576 H   0  0  0  0  0
    5.4845    5.1886   -4.8421 H   0  0  0  0  0
    5.8318    2.7489   -5.0927 H   0  0  0  0  0
    5.5197    1.2317   -3.1587 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
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  4  5  2  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
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  9 10  1  0  0  0
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  9 48  1  0  0  0
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 14 15  2  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
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 37 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552911

>  <PubChem CID>
44314881

>  <Formula>
C30H39N3O5

>  <Molecular Weight>
521.658000

>  <IUPAC Name>
ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1CC2(CCN(CC2)C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14

>  <Isomeric SMILES>
CCOC(=O)[C@@H]1CC2(CCN(CC2)C(=O)[C@@H](COCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14

>  <InChI Std. ID>
InChI=1S/C30H39N3O5/c1-4-38-27(35)23-18-30(24-13-9-8-12-22(23)24)14-16-33(17-15-30)26(34)25(32-28(36)29(2,3)31)20-37-19-21-10-6-5-7-11-21/h5-13,23,25H,4,14-20,31H2,1-3H3,(H,32,36)/t23-,25-/m1/s1

>  <InChI Key>
BMHZPGDJAJDPLA-ILBGXUMGSA-N

