
 CHEMBL76086

 86 88  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL76086

>  <PubChem CID>
44316466

>  <Formula>
C31H41N5O7S2

>  <Molecular Weight>
659.817000

>  <IUPAC Name>
(4S,7S,13S)-13-[[(2S,3S)-2-amino-3-(4-hydroxyphenyl)butanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)O)C(C(=O)NC2C(=O)NCC(=O)NC(C(=O)NC(C(SSC2(C)C)(C)C)C(=O)O)CC3=CC=CC=C3)N

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)O)[C@@H](C(=O)N[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SSC2(C)C)(C)C)C(=O)O)CC3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C31H41N5O7S2/c1-17(19-11-13-20(37)14-12-19)23(32)27(40)35-24-28(41)33-16-22(38)34-21(15-18-9-7-6-8-10-18)26(39)36-25(29(42)43)31(4,5)45-44-30(24,2)3/h6-14,17,21,23-25,37H,15-16,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,40)(H,36,39)(H,42,43)/t17-,21-,23-,24-,25-/m0/s1

>  <InChI Key>
ABAHQIMHTWGRPU-FNKBIRPFSA-N

