
 CHEMBL427956

106108  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL427956

>  <PubChem CID>
44264255

>  <Formula>
C36H57N7O6

>  <Molecular Weight>
683.895000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[5-amino-2-(3-aminopropyl)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCN)CCCN

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H]3CCCN3C(=O)C(CCCN)CCCN

>  <InChI Std. ID>
InChI=1S/C36H57N7O6/c1-22(2)19-28(35(48)49)41-33(46)30(36(3,4)5)42-31(44)27(20-24-21-39-26-14-7-6-13-25(24)26)40-32(45)29-15-10-18-43(29)34(47)23(11-8-16-37)12-9-17-38/h6-7,13-14,21-23,27-30,39H,8-12,15-20,37-38H2,1-5H3,(H,40,45)(H,41,46)(H,42,44)(H,48,49)/t27-,28-,29+,30+/m0/s1

>  <InChI Key>
GBKKQCVVANVNHX-VZNYXHRGSA-N

