
 CHEMBL133618

 96 96  0  0  0  0  0  0  0  0999 V2000
    2.6666    1.1742   -3.5925 C   0  0  0  0  0
    2.7358    1.1394   -2.0674 C   0  0  0  0  0
    3.5537   -0.0600   -1.5958 C   0  0  0  0  0
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    4.9231    3.3135   -3.1311 C   0  0  0  0  0
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    6.1985    2.9772   -3.5541 N   0  0  0  0  0
    6.6747    3.2925   -4.9058 C   0  0  0  0  0
    7.2343    4.7266   -4.9494 C   0  0  0  0  0
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    7.2897    1.2135   -6.0850 N   0  0  0  0  0
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    3.6193    7.7326   -4.1743 O   0  0  0  0  0
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    6.6812    5.0552   -7.0196 H   0  0  0  0  0
    8.5359    7.0844   -5.6665 H   0  0  0  0  0
    6.7889    7.2749   -5.9113 H   0  0  0  0  0
    7.8730    7.2093   -7.3052 H   0  0  0  0  0
    9.6531    4.7667   -6.3104 H   0  0  0  0  0
    9.0493    5.1867   -7.9217 H   0  0  0  0  0
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    6.4732    1.4282   -6.6459 H   0  0  0  0  0
    9.1535    0.2336   -6.1100 H   0  0  0  0  0
    8.1644   -1.5498   -7.8236 H   0  0  0  0  0
    6.5931   -0.9867   -7.2820 H   0  0  0  0  0
    7.1838   -1.5802   -4.9262 H   0  0  0  0  0
    8.7987   -2.0732   -5.4464 H   0  0  0  0  0
    6.1724   -3.3434   -6.3772 H   0  0  0  0  0
    7.2837   -4.0156   -5.1580 H   0  0  0  0  0
    6.2042   -5.7045   -6.4167 H   0  0  0  0  0
    6.8605   -6.8983   -7.3796 H   0  0  0  0  0
    9.0745   -5.0070   -8.9733 H   0  0  0  0  0
    7.7985   -5.9975   -9.3833 H   0  0  0  0  0
   10.4902   -0.0685   -8.0736 H   0  0  0  0  0
   10.1261    0.8816   -9.4870 H   0  0  0  0  0
    4.0882    4.8854   -0.9183 H   0  0  0  0  0
    5.1824    5.9845    0.9312 H   0  0  0  0  0
    8.2024    6.2218    0.3617 H   0  0  0  0  0
    7.5078    5.3295    1.6934 H   0  0  0  0  0
    8.2520    8.6972    0.3642 H   0  0  0  0  0
    8.2748   10.7343    1.7554 H   0  0  0  0  0
    7.4133   10.6698    4.0788 H   0  0  0  0  0
    6.5048    8.5575    5.0045 H   0  0  0  0  0
    6.4532    6.5122    3.6252 H   0  0  0  0  0
    6.6433    7.3864   -1.2569 H   0  0  0  0  0
    5.5032    8.5865   -2.7539 H   0  0  0  0  0
    3.1915    9.5995   -3.5034 H   0  0  0  0  0
    2.4512    8.2925   -2.5595 H   0  0  0  0  0
    2.7681    7.3279   -4.4219 H   0  0  0  0  0
    4.8156   10.6465   -1.8928 H   0  0  0  0  0
    5.3758    9.7631   -0.6301 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
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M  END

>  <Chemical Name>
CHEMBL133618

>  <PubChem CID>
10416608

>  <Formula>
C30H51N9O6

>  <Molecular Weight>
633.795000

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

