
 CHEMBL69379

121125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL69379

>  <PubChem CID>
44311936

>  <Formula>
C45H57N9O9S

>  <Molecular Weight>
900.065000

>  <IUPAC Name>
(3R,6S,9R,12S,15R,18S)-9-(4-aminobutyl)-18-[[(2R)-2-amino-3-phenylpropanoyl]amino]-15-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carboxylic acid

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C1C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)O)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C45H57N9O9S/c1-26(55)38-44(61)53-37(45(62)63)25-64-24-36(52-39(56)31(47)20-27-12-4-2-5-13-27)43(60)50-34(21-28-14-6-3-7-15-28)41(58)51-35(22-29-23-48-32-17-9-8-16-30(29)32)42(59)49-33(40(57)54-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,48,55H,10-11,18-22,24-25,46-47H2,1H3,(H,49,59)(H,50,60)(H,51,58)(H,52,56)(H,53,61)(H,54,57)(H,62,63)/t26-,31-,33-,34-,35+,36-,37+,38+/m1/s1

>  <InChI Key>
GCLWZDVCIUHXSH-JOXPAQKRSA-N

