
 CHEMBL430906

125128  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL430906

>  <PubChem CID>
14888734

>  <Formula>
C45H56N8O13S3

>  <Molecular Weight>
1013.166000

>  <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-sulfooxyphenyl)propanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
15

>  <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)OS(=O)(=O)O

>  <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)OS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C45H56N8O13S3/c1-67-20-18-33(49-38(54)17-14-27-12-15-30(16-13-27)66-69(63,64)65)42(59)48-26-39(55)50-36(23-29-25-47-32-11-7-6-10-31(29)32)44(61)51-34(19-21-68-2)43(60)53-37(24-40(56)57)45(62)52-35(41(46)58)22-28-8-4-3-5-9-28/h3-13,15-16,25,33-37,47H,14,17-24,26H2,1-2H3,(H2,46,58)(H,48,59)(H,49,54)(H,50,55)(H,51,61)(H,52,62)(H,53,60)(H,56,57)(H,63,64,65)/t33-,34-,35-,36-,37-/m0/s1

>  <InChI Key>
MJCQVODOVWSYPR-LTLCPEALSA-N

