
 CHEMBL1170643

108108  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1170643

>  <PubChem CID>
46855776

>  <Formula>
C34H57N9O8

>  <Molecular Weight>
719.885000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-2.600

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C34H57N9O8/c1-6-7-14-24(30(47)39-20(4)28(45)41-25(33(50)51)15-11-16-38-34(36)37)40-32(49)27(21(5)44)43-31(48)26(17-19(2)3)42-29(46)23(35)18-22-12-9-8-10-13-22/h8-10,12-13,19-21,23-27,44H,6-7,11,14-18,35H2,1-5H3,(H,39,47)(H,40,49)(H,41,45)(H,42,46)(H,43,48)(H,50,51)(H4,36,37,38)/t20-,21+,23-,24-,25-,26-,27-/m0/s1

>  <InChI Key>
MKKGEZVOKSJLHB-XCPBJYSRSA-N

