
 CHEMBL339591

123124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL339591

>  <PubChem CID>
10033398

>  <Formula>
C42H64N8O9

>  <Molecular Weight>
825.021000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-propylamino]-4-methylpentan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCN(CC(CC(C)C)NC(=O)CCNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N)C(CC2=CC=CC=C2)C(=O)N

>  <Isomeric SMILES>
CCCN(C[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N)[C@@H](CC2=CC=CC=C2)C(=O)N

>  <InChI Std. ID>
InChI=1S/C42H64N8O9/c1-6-19-50(34(38(44)55)22-29-15-11-8-12-16-29)24-30(20-26(2)3)46-35(52)17-18-45-42(59)37(27(4)5)49-40(57)32(21-28-13-9-7-10-14-28)47-41(58)33(25-51)48-39(56)31(43)23-36(53)54/h7-16,26-27,30-34,37,51H,6,17-25,43H2,1-5H3,(H2,44,55)(H,45,59)(H,46,52)(H,47,58)(H,48,56)(H,49,57)(H,53,54)/t30-,31-,32-,33-,34-,37-/m0/s1

>  <InChI Key>
IUHIOVLNWRFEQH-VGNPQVDOSA-N

