
 CHEMBL1793839

123125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1793839

>  <PubChem CID>
56668240

>  <Formula>
C41H62N12O8

>  <Molecular Weight>
851.023000

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

>  <XlogP>
-2.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=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](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C41H62N12O8/c1-3-24(2)33(37(58)51-31(39(60)61)23-25-10-5-4-6-11-25)52-35(56)30(22-26-15-17-27(54)18-16-26)50-36(57)32-14-9-21-53(32)38(59)29(13-8-20-48-41(45)46)49-34(55)28(42)12-7-19-47-40(43)44/h4-6,10-11,15-18,24,28-33,54H,3,7-9,12-14,19-23,42H2,1-2H3,(H,49,55)(H,50,57)(H,51,58)(H,52,56)(H,60,61)(H4,43,44,47)(H4,45,46,48)/t24-,28+,29+,30+,31+,32+,33-/m1/s1

>  <InChI Key>
XUNXSSAWBGADBB-AVUTVPCASA-N

