
 CHEMBL335036

 96 96  0  0  0  0  0  0  0  0999 V2000
    0.2302    1.5147   -1.1204 C   0  0  0  0  0
    1.6767    1.0191   -1.2354 C   0  0  0  0  0
    1.8492    0.2779   -2.5605 C   0  0  0  0  0
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    5.6572    0.4823   -2.3629 N   0  0  0  0  0
    6.2865   -0.0069   -3.5947 C   0  0  0  0  0
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    6.6197    8.1906    3.7173 C   0  0  0  0  0
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    6.5124    3.8818    2.7624 N   0  0  0  0  0
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    8.6241    4.6641    2.3403 O   0  0  0  0  0
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    8.8554    2.1851    6.0903 O   0  0  0  0  0
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    0.0609    2.0090   -0.1578 H   0  0  0  0  0
   -0.4745    0.6786   -1.1901 H   0  0  0  0  0
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    8.5232   -1.2092   -4.8787 H   0  0  0  0  0
    8.2408    1.5446   -6.1977 H   0  0  0  0  0
    7.0585    0.2399   -6.3542 H   0  0  0  0  0
    8.6860    0.0262   -6.9930 H   0  0  0  0  0
   10.2336    1.3055   -4.6114 H   0  0  0  0  0
   10.6746   -0.1885   -5.4574 H   0  0  0  0  0
   10.4536   -0.2019   -3.7035 H   0  0  0  0  0
    6.1526   -1.5412   -5.6581 H   0  0  0  0  0
    5.3633   -4.0148   -4.2113 H   0  0  0  0  0
    5.7403   -3.4238   -7.2103 H   0  0  0  0  0
    4.2290   -3.2182   -6.3357 H   0  0  0  0  0
    4.1873   -5.6472   -5.7797 H   0  0  0  0  0
    5.7232   -5.8790   -6.6146 H   0  0  0  0  0
    3.9391   -6.5632   -8.0889 H   0  0  0  0  0
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    4.2184   -3.3095   -9.4105 H   0  0  0  0  0
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    1.3359   -2.2273   -8.0081 H   0  0  0  0  0
    7.5176   -3.7674   -3.0390 H   0  0  0  0  0
    8.9187   -4.4606   -3.8210 H   0  0  0  0  0
    5.2704    3.6178   -0.9999 H   0  0  0  0  0
    6.7996    4.3331    0.7358 H   0  0  0  0  0
    4.2461    5.3325    2.1510 H   0  0  0  0  0
    4.6733    5.6786    0.4952 H   0  0  0  0  0
    6.6335    7.1989   -0.0316 H   0  0  0  0  0
    7.9381    9.1448    0.7362 H   0  0  0  0  0
    7.9530    9.7782    3.1320 H   0  0  0  0  0
    6.6305    8.4661    4.7683 H   0  0  0  0  0
    5.3049    6.5232    4.0215 H   0  0  0  0  0
    5.8962    3.4027    3.4083 H   0  0  0  0  0
    7.1965    3.9533    5.1988 H   0  0  0  0  0
    9.8962    2.7262    4.3919 H   0  0  0  0  0
    8.3714    1.8662    4.1341 H   0  0  0  0  0
    9.6116    1.5828    6.1905 H   0  0  0  0  0
    8.3877    5.9741    4.9682 H   0  0  0  0  0
    9.7252    5.2275    4.4757 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL335036

>  <PubChem CID>
11764645

>  <Formula>
C30H51N9O6

>  <Molecular Weight>
633.795000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

>  <XlogP>
-0.500

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C30H51N9O6/c1-17(2)13-22(27(43)36-21(25(32)41)11-8-12-35-30(33)34)38-28(44)23(14-18(3)4)39-29(45)24(37-26(42)20(31)16-40)15-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-24,40H,8,11-16,31H2,1-4H3,(H2,32,41)(H,36,43)(H,37,42)(H,38,44)(H,39,45)(H4,33,34,35)/t20-,21-,22-,23-,24+/m0/s1

>  <InChI Key>
CDBPTZOOUNAWQA-QCCYXRBGSA-N

