
 CHEMBL237961

126126  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL237961

>  <PubChem CID>
44433967

>  <Formula>
C39H67N11O9

>  <Molecular Weight>
834.033000

>  <IUPAC Name>
(2S,3S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-(4-hydroxyphenyl)-1-oxobutan-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>
0.0

>  <Hydrogen Bond Donors>
12

>  <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(CCC1=CC=C(C=C1)O)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](CCC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C39H67N11O9/c1-7-23(6)32(50-37(58)30(18-22(4)5)48-34(55)26(40)20-51)38(59)45-19-31(53)46-28(9-8-16-44-39(42)43)35(56)49-29(17-21(2)3)36(57)47-27(33(41)54)15-12-24-10-13-25(52)14-11-24/h10-11,13-14,21-23,26-30,32,51-52H,7-9,12,15-20,40H2,1-6H3,(H2,41,54)(H,45,59)(H,46,53)(H,47,57)(H,48,55)(H,49,56)(H,50,58)(H4,42,43,44)/t23-,26-,27-,28-,29-,30-,32-/m0/s1

>  <InChI Key>
FMQVIBNKWVRTPC-APYWWOEASA-N

