
 CHEMBL3622806

124125  0  0  0  0  0  0  0  0999 V2000
    6.3636   -2.1042    1.1992 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3622806

>  <PubChem CID>
101171051

>  <Formula>
C39H68N8O8Si

>  <Molecular Weight>
805.106000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(5R)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]-3,3-dimethyl-1,3-azasilolidine-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2C[Si](CN2C(=O)C(CCCCN)NC(=O)C(CCCCN)N)(C)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2C[Si](CN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)(C)C

>  <InChI Std. ID>
InChI=1S/C39H68N8O8Si/c1-7-25(4)33(37(52)45-31(39(54)55)20-24(2)3)46-35(50)30(21-26-14-16-27(48)17-15-26)44-36(51)32-22-56(5,6)23-47(32)38(53)29(13-9-11-19-41)43-34(49)28(42)12-8-10-18-40/h14-17,24-25,28-33,48H,7-13,18-23,40-42H2,1-6H3,(H,43,49)(H,44,51)(H,45,52)(H,46,50)(H,54,55)/t25-,28-,29-,30-,31-,32-,33-/m0/s1

>  <InChI Key>
KCJQSOXJEGOSQZ-GCNYMACQSA-N

