
 CHEMBL113995

 68 69  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL113995

>  <PubChem CID>
44342728

>  <Formula>
C25H31N5O7

>  <Molecular Weight>
513.551000

>  <IUPAC Name>
2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

>  <XlogP>
-2.800

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C25H31N5O7/c1-15(29-24(36)19(26)11-17-7-9-18(31)10-8-17)23(35)27-13-21(32)30-20(25(37)28-14-22(33)34)12-16-5-3-2-4-6-16/h2-10,15,19-20,31H,11-14,26H2,1H3,(H,27,35)(H,28,37)(H,29,36)(H,30,32)(H,33,34)/t15-,19-,20-/m0/s1

>  <InChI Key>
ACFMXHBRDFRELI-YSSFQJQWSA-N

