
 CHEMBL2163437

101103  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2163437

>  <PubChem CID>
60195645

>  <Formula>
C35H49N11O6

>  <Molecular Weight>
719.848000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-benzylcarbamoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(C)NC(=O)N(CC2=CC=CC=C2)NC(=O)C(CC3=CN=CN3)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](C)NC(=O)N(CC2=CC=CC=C2)NC(=O)C(CC3=CN=CN3)N

>  <InChI Std. ID>
InChI=1S/C35H49N11O6/c1-22(32(49)44-29(17-24-11-5-3-6-12-24)34(51)43-28(30(38)47)15-9-10-16-36)41-31(48)23(2)42-35(52)46(20-25-13-7-4-8-14-25)45-33(50)27(37)18-26-19-39-21-40-26/h3-8,11-14,19,21-23,27-29H,9-10,15-18,20,36-37H2,1-2H3,(H2,38,47)(H,39,40)(H,41,48)(H,42,52)(H,43,51)(H,44,49)(H,45,50)/t22-,23-,27?,28-,29+/m0/s1

>  <InChI Key>
AHDAGHCWYONEID-KAGDSSDTSA-N

