
 uwisc-betapep-72

127128  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
uwisc-betapep-72

>  <PubChem CID>
6605027

>  <Formula>
C40H71N7O9

>  <Molecular Weight>
794.048000

>  <IUPAC Name>
(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3S)-6-amino-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-5-methylhexanoyl]amino]hexanoyl]amino]cyclohexanecarbonyl]amino]-5-methylhexanoyl]amino]hexanedioic acid

>  <XlogP>
-2.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(CC(=O)NC(CCCN)CC(=O)NC1CCCCC1C(=O)NC(CC(C)C)CC(=O)NC(CCC(=O)O)CC(=O)O)NC(=O)C2CCCCC2N

>  <Isomeric SMILES>
CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]2CCCC[C@H]2N

>  <InChI Std. ID>
InChI=1S/C40H71N7O9/c1-24(2)18-28(45-39(55)30-11-5-7-13-32(30)42)21-34(48)43-26(10-9-17-41)20-36(50)47-33-14-8-6-12-31(33)40(56)46-29(19-25(3)4)22-35(49)44-27(23-38(53)54)15-16-37(51)52/h24-33H,5-23,41-42H2,1-4H3,(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,47,50)(H,51,52)(H,53,54)/t26-,27-,28-,29-,30+,31+,32+,33+/m0/s1

>  <InChI Key>
AAFDICQMTWSBRE-JBMYIVNKSA-N

