
 CHEMBL275167

125129  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL275167

>  <PubChem CID>
14888738

>  <Formula>
C46H56N12O9S2

>  <Molecular Weight>
985.149000

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

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)CCC4=CC=C(C=C4)C5=NNN=N5

>  <Isomeric SMILES>
CSCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)CCC4=CC=C(C=C4)C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C46H56N12O9S2/c1-68-20-18-33(50-38(59)17-14-27-12-15-29(16-13-27)42-55-57-58-56-42)43(64)49-26-39(60)51-36(23-30-25-48-32-11-7-6-10-31(30)32)45(66)52-34(19-21-69-2)44(65)54-37(24-40(61)62)46(67)53-35(41(47)63)22-28-8-4-3-5-9-28/h3-13,15-16,25,33-37,48H,14,17-24,26H2,1-2H3,(H2,47,63)(H,49,64)(H,50,59)(H,51,60)(H,52,66)(H,53,67)(H,54,65)(H,61,62)(H,55,56,57,58)/t33-,34-,35-,36-,37-/m0/s1

>  <InChI Key>
ZYQXGOWSFDOILT-LTLCPEALSA-N

