
 CHEMBL439527

140143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL439527

>  <PubChem CID>
44338431

>  <Formula>
C48H69N13O9S

>  <Molecular Weight>
1004.222000

>  <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-(4-sulfanylphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)S)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=C(C=C1)S)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/C48H69N13O9S/c1-27(2)39(59-41(63)33(55-38(62)25-51-5)13-9-19-53-48(49)50)44(66)56-34(21-30-15-17-32(71)18-16-30)42(64)60-40(28(3)4)45(67)57-35(23-31-24-52-26-54-31)46(68)61-20-10-14-37(61)43(65)58-36(47(69)70)22-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,26-28,33-37,39-40,51,71H,9-10,13-14,19-23,25H2,1-5H3,(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>
GPZLXFXCBYVQPZ-PRAUMHCQSA-N

