
 CHEMBL330489

 71 73  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL330489

>  <PubChem CID>
44321032

>  <Formula>
C28H34N4O5

>  <Molecular Weight>
506.603000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C28H34N4O5/c1-4-17(2)25(32-26(34)23(30-18(3)33)14-19-10-6-5-7-11-19)27(35)31-24(28(36)37)15-20-16-29-22-13-9-8-12-21(20)22/h5-13,16-17,23-25,29H,4,14-15H2,1-3H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t17-,23+,24-,25-/m0/s1

>  <InChI Key>
GOQQMBMRNCMDQC-VUHWMDJISA-N

