
 CHEMBL340389

 99 99  0  0  0  0  0  0  0  0999 V2000
    3.1326    4.8500    7.2876 C   0  0  0  0  0
    4.4405    4.3763    6.6484 C   0  0  0  0  0
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    6.3379    5.7334    1.8572 H   0  0  0  0  0
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    5.6531    5.9730    4.1392 H   0  0  0  0  0
    8.2643    7.4989    3.6685 H   0  0  0  0  0
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    6.7412    9.3650    2.9817 H   0  0  0  0  0
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    7.5917    7.4639    6.0540 H   0  0  0  0  0
    9.2370    5.3133    4.0373 H   0  0  0  0  0
   10.3697    4.9796    2.7437 H   0  0  0  0  0
    9.2442    3.7019    3.2622 H   0  0  0  0  0
    8.2484    4.8233   -1.2604 H   0  0  0  0  0
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    6.0037    4.5834   -0.0516 H   0  0  0  0  0
    6.0730    3.4596   -2.3224 H   0  0  0  0  0
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    5.4949    7.7160   -1.8546 H   0  0  0  0  0
    8.3006    7.5532   -0.0729 H   0  0  0  0  0
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   10.0820    4.2632   -1.9899 H   0  0  0  0  0
   11.4470    5.2679   -1.4734 H   0  0  0  0  0
   11.6320    5.1530   -4.0668 H   0  0  0  0  0
    8.5787    6.9960   -4.0182 H   0  0  0  0  0
    8.2376    5.5487   -3.3802 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL340389

>  <PubChem CID>
10416780

>  <Formula>
C31H53N9O6

>  <Molecular Weight>
647.822000

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

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C31H53N9O6/c1-18(2)14-23(28(44)37-22(26(33)42)12-9-13-36-31(34)35)38-29(45)25(15-19(3)4)40(5)30(46)24(39-27(43)21(32)17-41)16-20-10-7-6-8-11-20/h6-8,10-11,18-19,21-25,41H,9,12-17,32H2,1-5H3,(H2,33,42)(H,37,44)(H,38,45)(H,39,43)(H4,34,35,36)/t21-,22-,23-,24-,25-/m0/s1

>  <InChI Key>
AMMXVTGFEZTKKO-KEOOTSPTSA-N

