
 CHEMBL274204

 82 83  0  0  0  0  0  0  0  0999 V2000
    1.3769    1.0416   -2.6876 C   0  0  0  0  0
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    5.0658   -7.7312    3.4504 H   0  0  0  0  0
    6.3801   -6.5859    3.8200 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL274204

>  <PubChem CID>
44269159

>  <Formula>
C29H39N5O8S

>  <Molecular Weight>
617.718000

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

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C29H39N5O8S/c1-18(32-27(38)22(30)15-20-9-11-21(35)12-10-20)26(37)31-17-25(36)34(2)24(16-19-7-5-4-6-8-19)28(39)33-23(29(40)41)13-14-43(3)42/h4-12,18,22-24,35H,13-17,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,40,41)/t18-,22-,23-,24-,43?/m0/s1

>  <InChI Key>
BDERJSTZOMHTMH-JVYPIJEBSA-N

