
 PP31-36, HUMAN

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M  END

>  <Chemical Name>
PP31-36, HUMAN

>  <PubChem CID>
13858266

>  <Formula>
C36H61N13O8

>  <Molecular Weight>
803.967000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide

>  <XlogP>
-2.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)[C@H](CC(C)C)N)O

>  <InChI Std. ID>
InChI=1S/C36H61N13O8/c1-19(2)17-23(37)30(53)48-28(20(3)50)33(56)46-25(8-5-15-44-36(41)42)34(57)49-16-6-9-27(49)32(55)45-24(7-4-14-43-35(39)40)31(54)47-26(29(38)52)18-21-10-12-22(51)13-11-21/h10-13,19-20,23-28,50-51H,4-9,14-18,37H2,1-3H3,(H2,38,52)(H,45,55)(H,46,56)(H,47,54)(H,48,53)(H4,39,40,43)(H4,41,42,44)/t20-,23+,24+,25+,26+,27+,28+/m1/s1

>  <InChI Key>
CVPBNLLMKFENDY-GGRDWNQISA-N

