
 CHEMBL266230

125126  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL266230

>  <PubChem CID>
44447826

>  <Formula>
C39H66N12O8

>  <Molecular Weight>
831.033000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CC2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C39H66N12O8/c1-5-23(4)32(35(56)49-30(37(58)59)19-22(2)3)50-34(55)29(20-24-12-14-26(52)15-13-24)47-31(53)21-25-9-8-18-51(25)36(57)28(11-7-17-46-39(43)44)48-33(54)27(40)10-6-16-45-38(41)42/h12-15,22-23,25,27-30,32,52H,5-11,16-21,40H2,1-4H3,(H,47,53)(H,48,54)(H,49,56)(H,50,55)(H,58,59)(H4,41,42,45)(H4,43,44,46)/t23-,25-,27-,28-,29-,30-,32-/m0/s1

>  <InChI Key>
RBBXAKYZNSKXEV-ASPXTORKSA-N

