
 CHEMBL278937

134134  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL278937

>  <PubChem CID>
44433873

>  <Formula>
C42H73N11O8

>  <Molecular Weight>
860.115000

>  <IUPAC Name>
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-tert-butylphenyl)propanoyl]amino]-3-methylpentanamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C42H73N11O8/c1-10-24(5)33(35(44)56)52-39(60)31(20-26-14-16-27(17-15-26)42(7,8)9)51-37(58)29(13-12-18-47-41(45)46)49-32(55)21-48-40(61)34(25(6)11-2)53-38(59)30(19-23(3)4)50-36(57)28(43)22-54/h14-17,23-25,28-31,33-34,54H,10-13,18-22,43H2,1-9H3,(H2,44,56)(H,48,61)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,53,59)(H4,45,46,47)/t24-,25-,28-,29-,30-,31-,33-,34-/m0/s1

>  <InChI Key>
JHXIXDXUDGOIGR-WTDHRRPASA-N

