
 CHEMBL132128

 92 92  0  0  0  0  0  0  0  0999 V2000
    9.0880    0.7241   -2.0912 C   0  0  0  0  0
    7.7330    1.0319   -2.7347 C   0  0  0  0  0
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    3.0040   -1.7472   -6.2928 H   0  0  0  0  0
    4.1006   -3.1998   -5.3459 H   0  0  0  0  0
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    7.2124   -1.9107   -7.3341 H   0  0  0  0  0
    7.3925   -2.8966   -6.0027 H   0  0  0  0  0
    1.3306    3.6546   -4.3139 H   0  0  0  0  0
   -0.1447    3.4023   -3.4461 H   0  0  0  0  0
    4.1253    3.3457   -1.1019 H   0  0  0  0  0
    3.9756    5.6723   -1.0866 H   0  0  0  0  0
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    6.8430    5.8648    0.0577 H   0  0  0  0  0
    4.2675    4.8632    1.3920 H   0  0  0  0  0
    6.9917    3.5807    0.8626 H   0  0  0  0  0
    5.3676    2.9014    0.6145 H   0  0  0  0  0
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    6.9036    8.2487   -8.2499 H   0  0  0  0  0
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    7.8380    7.7189   -3.4156 H   0  0  0  0  0
    3.5697    8.9052   -5.0365 H   0  0  0  0  0
    3.1093   11.9153   -5.1649 H   0  0  0  0  0
    1.0552    9.7409   -4.4710 H   0  0  0  0  0
    1.9270    9.9472   -5.9987 H   0  0  0  0  0
    0.7132   11.1290   -5.5255 H   0  0  0  0  0
    2.6690   12.7102   -2.9775 H   0  0  0  0  0
    1.5111   11.6302   -2.7221 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL132128

>  <PubChem CID>
44354062

>  <Formula>
C29H49N9O5

>  <Molecular Weight>
603.769000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenylacetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C29H49N9O5/c1-16(2)14-21(26(41)35-20(24(31)39)12-9-13-34-29(32)33)36-27(42)22(15-17(3)4)37-28(43)23(38-25(40)18(5)30)19-10-7-6-8-11-19/h6-8,10-11,16-18,20-23H,9,12-15,30H2,1-5H3,(H2,31,39)(H,35,41)(H,36,42)(H,37,43)(H,38,40)(H4,32,33,34)/t18-,20-,21-,22-,23-/m0/s1

>  <InChI Key>
AKXZUIRQNMGYLA-SVXFZJLFSA-N

