
 CHEMBL268342

139142  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL268342

>  <PubChem CID>
44338506

>  <Formula>
C48H69N13O9

>  <Molecular Weight>
972.162000

>  <IUPAC Name>
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C48H69N13O9/c1-28(2)39(59-41(63)33(55-38(62)26-51-5)18-12-20-53-48(49)50)44(66)56-34(22-30-14-8-6-9-15-30)42(64)60-40(29(3)4)45(67)57-35(24-32-25-52-27-54-32)46(68)61-21-13-19-37(61)43(65)58-36(47(69)70)23-31-16-10-7-11-17-31/h6-11,14-17,25,27-29,33-37,39-40,51H,12-13,18-24,26H2,1-5H3,(H,52,54)(H,55,62)(H,56,66)(H,57,67)(H,58,65)(H,59,63)(H,60,64)(H,69,70)(H4,49,50,53)/t33-,34-,35-,36-,37+,39-,40-/m0/s1

>  <InChI Key>
HOJKDBJDOJARGL-PRAUMHCQSA-N

