
 CHEMBL2079547

132136  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2079547

>  <PubChem CID>
14888719

>  <Formula>
C48H59N13O10S2

>  <Molecular Weight>
1042.201000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)C2=NNN=N2)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@H](CC1=CC=C(C=C1)C2=NNN=N2)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C48H59N13O10S2/c1-27(62)52-37(22-29-13-15-30(16-14-29)43-58-60-61-59-43)46(69)54-34(17-19-72-2)44(67)51-26-40(63)53-38(23-31-25-50-33-12-8-7-11-32(31)33)47(70)55-35(18-20-73-3)45(68)57-39(24-41(64)65)48(71)56-36(42(49)66)21-28-9-5-4-6-10-28/h4-16,25,34-39,50H,17-24,26H2,1-3H3,(H2,49,66)(H,51,67)(H,52,62)(H,53,63)(H,54,69)(H,55,70)(H,56,71)(H,57,68)(H,64,65)(H,58,59,60,61)/t34-,35-,36-,37+,38-,39-/m0/s1

>  <InChI Key>
ILOSQOBMIQVKSA-WYLITWLFSA-N

