
 CHEMBL470495

 74 76  0  0  0  0  0  0  0  0999 V2000
   -5.2295    8.7602    5.2021 C   0  0  0  0  0
   -4.3126    8.1961    4.1309 C   0  0  0  0  0
   -2.8764    8.0957    4.6092 C   0  0  0  0  0
   -2.4633    8.6581    5.6203 O   0  0  0  0  0
   -2.0738    7.3730    3.7380 N   0  0  0  0  0
   -0.7860    6.9575    3.9742 C   0  0  0  0  0
   -0.0613    6.3819    3.0821 N   0  0  0  0  0
   -0.5438    6.1513    1.7277 C   0  0  0  0  0
    0.6294    5.6470    0.8875 C   0  0  0  0  0
    0.2382    5.1388   -0.5050 C   0  0  0  0  0
   -0.2482    6.2252   -1.4761 C   0  0  0  0  0
   -0.2805    5.6666   -2.9138 C   0  0  0  0  0
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   -0.0397    6.6148   -3.8845 N   0  0  0  0  0
   -0.1190    6.3069   -5.2941 C   0  0  0  0  0
    1.0616    6.7961   -6.1032 C   0  0  0  0  0
    1.0301    6.6197   -7.4978 C   0  0  0  0  0
    2.1027    7.0215   -8.2966 C   0  0  0  0  0
    3.2164    7.6038   -7.7085 C   0  0  0  0  0
    3.2763    7.7894   -6.3320 C   0  0  0  0  0
    2.2020    7.3827   -5.5326 C   0  0  0  0  0
    4.2426    7.9796   -8.5236 O   0  0  0  0  0
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   -5.7334    6.5237   -3.5512 C   0  0  0  0  0
   -4.6108    7.1481   -3.0014 C   0  0  0  0  0
   -0.2525    7.1605    5.2002 N   0  0  0  0  0
   -6.2637    8.7872    4.8458 H   0  0  0  0  0
   -4.9361    9.7790    5.4770 H   0  0  0  0  0
   -5.1952    8.1469    6.1091 H   0  0  0  0  0
   -4.3376    8.8394    3.2444 H   0  0  0  0  0
   -4.6616    7.1982    3.8433 H   0  0  0  0  0
   -2.4839    7.0775    2.8686 H   0  0  0  0  0
   -0.9254    7.0842    1.3028 H   0  0  0  0  0
   -1.3433    5.4014    1.7355 H   0  0  0  0  0
    1.1175    4.8209    1.4216 H   0  0  0  0  0
    1.3851    6.4377    0.7982 H   0  0  0  0  0
   -0.5145    4.3465   -0.4064 H   0  0  0  0  0
    1.1288    4.6625   -0.9368 H   0  0  0  0  0
    0.4396    7.0799   -1.4453 H   0  0  0  0  0
   -0.1618    7.5900   -3.6101 H   0  0  0  0  0
   -1.0316    6.7887   -5.6627 H   0  0  0  0  0
   -0.2182    5.2258   -5.4378 H   0  0  0  0  0
    0.1676    6.1556   -7.9719 H   0  0  0  0  0
    2.0699    6.8749   -9.3722 H   0  0  0  0  0
    4.1454    8.2391   -5.8626 H   0  0  0  0  0
    2.2746    7.5241   -4.4569 H   0  0  0  0  0
    4.9456    8.3660   -7.9764 H   0  0  0  0  0
   -2.2939    5.9659   -0.9632 H   0  0  0  0  0
   -3.4043    7.9945    0.0227 H   0  0  0  0  0
   -1.8660   10.1287    0.2609 H   0  0  0  0  0
   -2.1116   12.5698    0.4013 H   0  0  0  0  0
   -3.9960   13.7086   -0.7395 H   0  0  0  0  0
   -5.6373   12.3803   -2.0395 H   0  0  0  0  0
   -5.4130    9.9544   -2.2186 H   0  0  0  0  0
   -5.7862    7.5990    0.1675 H   0  0  0  0  0
   -7.7546    6.4959   -0.8208 H   0  0  0  0  0
   -7.7397    5.8190   -3.2053 H   0  0  0  0  0
   -5.7351    6.2377   -4.6005 H   0  0  0  0  0
   -3.7607    7.3525   -3.6498 H   0  0  0  0  0
   -0.6791    7.9063    5.7488 H   0  0  0  0  0
    0.7583    7.1328    5.2231 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
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  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
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  6 39  1  0  0  0
  6  7  2  0  0  0
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  9 10  1  0  0  0
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  9 49  1  0  0  0
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 14 15  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 35 36  2  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 37 38  2  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
 39 73  1  0  0  0
 39 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470495

>  <PubChem CID>
25181112

>  <Formula>
C30H35N5O4

>  <Molecular Weight>
529.641000

>  <IUPAC Name>
(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(=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>
CCC(=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/C30H35N5O4/c1-2-26(37)35-30(31)32-19-9-14-25(28(38)33-20-21-15-17-24(36)18-16-21)34-29(39)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-18,25,27,36H,2,9,14,19-20H2,1H3,(H,33,38)(H,34,39)(H3,31,32,35,37)/t25-/m1/s1

>  <InChI Key>
DTIOXMCBTYZRGU-RUZDIDTESA-N

