
 CHEMBL237960

122122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL237960

>  <PubChem CID>
44433966

>  <Formula>
C38H64FN11O8

>  <Molecular Weight>
821.997000

>  <IUPAC Name>
(2S,3S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanamide

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)F)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N

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

>  <InChI Std. ID>
InChI=1S/C38H64FN11O8/c1-7-22(6)31(50-36(57)29(16-21(4)5)48-33(54)25(40)19-51)37(58)45-18-30(52)46-26(9-8-14-44-38(42)43)34(55)49-28(15-20(2)3)35(56)47-27(32(41)53)17-23-10-12-24(39)13-11-23/h10-13,20-22,25-29,31,51H,7-9,14-19,40H2,1-6H3,(H2,41,53)(H,45,58)(H,46,52)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H4,42,43,44)/t22-,25-,26-,27-,28-,29-,31-/m0/s1

>  <InChI Key>
KWXITCQAIDLXCS-KTTLVNKPSA-N

