
 CHEMBL33377

 77 79  0  0  0  0  0  0  0  0999 V2000
    2.1461    1.2169   -1.1409 C   0  0  0  0  0
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    5.3228   -2.0420    1.2732 N   0  0  0  0  0
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    4.2018   -2.5611   -2.6088 C   0  0  0  0  0
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    5.0573    0.8930    0.5755 H   0  0  0  0  0
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   12.3584    1.3633   -1.2104 H   0  0  0  0  0
   14.4265   -1.2145   -1.3891 H   0  0  0  0  0
   14.5450    0.4191   -1.1006 H   0  0  0  0  0
    7.6317   -4.5989    0.4009 H   0  0  0  0  0
    6.6331   -2.0565   -2.0245 H   0  0  0  0  0
    7.7070   -4.1873   -3.9582 H   0  0  0  0  0
    8.6932   -3.0946   -3.0146 H   0  0  0  0  0
    5.8286   -2.9823   -5.5173 H   0  0  0  0  0
    5.7201   -1.3434   -7.3374 H   0  0  0  0  0
    7.4774    0.3924   -7.5685 H   0  0  0  0  0
    9.3430    0.4854   -5.9375 H   0  0  0  0  0
    9.4541   -1.1260   -4.0738 H   0  0  0  0  0
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    0.1173   -4.2621   -5.9129 H   0  0  0  0  0
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  1  2  2  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL33377

>  <PubChem CID>
44280767

>  <Formula>
C27H35N11O4

>  <Molecular Weight>
577.650000

>  <IUPAC Name>
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-1,2,4-triazole-5-carboxamide

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=NC(=NN3)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=NC(=NN3)N

>  <InChI Std. ID>
InChI=1S/C27H35N11O4/c28-21(39)19(14-16-8-3-1-4-9-16)34-23(40)18(12-7-13-32-26(29)30)33-24(41)20(15-17-10-5-2-6-11-17)35-25(42)22-36-27(31)38-37-22/h1-6,8-11,18-20H,7,12-15H2,(H2,28,39)(H,33,41)(H,34,40)(H,35,42)(H4,29,30,32)(H3,31,36,37,38)/t18-,19-,20-/m0/s1

>  <InChI Key>
AEIMKEWKIBUXFX-UFYCRDLUSA-N

