
 CHEMBL3622805

126127  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3622805

>  <PubChem CID>
122192059

>  <Formula>
C39H68N10O8Si

>  <Molecular Weight>
833.120000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-trimethylsilylpropanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(C[Si](C)(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC

>  <InChI Std. ID>
InChI=1S/C39H68N10O8Si/c1-24(2)21-30(38(56)57)47-35(53)31(23-58(4,5)6)48-34(52)29(22-25-14-16-26(50)17-15-25)46-36(54)32-13-10-20-49(32)37(55)28(11-7-8-18-40)45-33(51)27(43-3)12-9-19-44-39(41)42/h14-17,24,27-32,43,50H,7-13,18-23,40H2,1-6H3,(H,45,51)(H,46,54)(H,47,53)(H,48,52)(H,56,57)(H4,41,42,44)/t27-,28-,29-,30-,31-,32-/m0/s1

>  <InChI Key>
JXXKKBSAIYYKNT-JNRWAQIZSA-N

