
 CHEMBL3736361

111112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3736361

>  <PubChem CID>
127034928

>  <Formula>
C39H53N7O11S

>  <Molecular Weight>
827.951000

>  <IUPAC Name>
(4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-(oxaloamino)-5-oxopentanoic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)O)NC(=O)C(=O)O

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C39H53N7O11S/c1-23(2)19-28(35(52)43-26(33(40)50)17-18-58-4)42-31(47)22-41-36(53)30(21-25-13-9-6-10-14-25)46(3)38(55)29(20-24-11-7-5-8-12-24)45-34(51)27(15-16-32(48)49)44-37(54)39(56)57/h5-14,23,26-30H,15-22H2,1-4H3,(H2,40,50)(H,41,53)(H,42,47)(H,43,52)(H,44,54)(H,45,51)(H,48,49)(H,56,57)/t26-,27+,28-,29-,30-/m0/s1

>  <InChI Key>
GRMREWPIXQSXKU-RULDIGERSA-N

