
 CHEMBL1766825

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

>  <Chemical Name>
CHEMBL1766825

>  <PubChem CID>
45102614

>  <Formula>
C39H66N12O8

>  <Molecular Weight>
831.033000

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

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)CN(CCC1=CC=C(C=C1)O)C(=O)C2CCCN2C(=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)CN(CCC1=CC=C(C=C1)O)C(=O)[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/c1-5-24(4)32(34(55)48-29(37(58)59)21-23(2)3)49-31(53)22-50(20-16-25-12-14-26(52)15-13-25)36(57)30-11-8-19-51(30)35(56)28(10-7-18-46-39(43)44)47-33(54)27(40)9-6-17-45-38(41)42/h12-15,23-24,27-30,32,52H,5-11,16-22,40H2,1-4H3,(H,47,54)(H,48,55)(H,49,53)(H,58,59)(H4,41,42,45)(H4,43,44,46)/t24-,27-,28-,29-,30-,32-/m0/s1

>  <InChI Key>
OTRPRIATMKHSLX-KEIDJTHHSA-N

