
 CHEMBL130226

 96 96  0  0  0  0  0  0  0  0999 V2000
    0.1905    1.8682   -1.4051 C   0  0  0  0  0
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    4.6193    4.0688   -0.8428 H   0  0  0  0  0
    6.1325    4.7253    1.0719 H   0  0  0  0  0
    8.8507    3.4004    0.4796 H   0  0  0  0  0
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   10.1662    5.4550    0.2099 H   0  0  0  0  0
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   10.4930    8.0800    3.5858 H   0  0  0  0  0
    8.6483    6.8699    4.7175 H   0  0  0  0  0
    7.5522    4.9561    3.6114 H   0  0  0  0  0
    7.9590    4.9591   -1.2680 H   0  0  0  0  0
    7.5640    6.4957   -2.8203 H   0  0  0  0  0
    6.0101    8.3313   -3.8069 H   0  0  0  0  0
    4.7298    7.6896   -2.7549 H   0  0  0  0  0
    4.6768    6.6977   -4.7514 H   0  0  0  0  0
    7.9581    7.7754   -0.8013 H   0  0  0  0  0
    6.5635    8.5781   -0.9908 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL130226

>  <PubChem CID>
10416607

>  <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-[[(2S)-2-[[(2R)-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+/m1/s1

>  <InChI Key>
CDBPTZOOUNAWQA-DFWAIWNTSA-N

