
 CHEMBL436783

136140  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436783

>  <PubChem CID>
44311848

>  <Formula>
C49H65N11O10S

>  <Molecular Weight>
1000.186000

>  <IUPAC Name>
(3R,6S,9R,12S,15R,18S)-9-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-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-carboxamide

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
13

>  <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)NC(C(C)O)C(=O)N)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)N[C@@H]([C@@H](C)O)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C49H65N11O10S/c1-27(61)40(42(52)63)59-48(69)39-26-71-25-38(57-43(64)33(51)21-29-13-5-3-6-14-29)47(68)55-36(22-30-15-7-4-8-16-30)45(66)56-37(23-31-24-53-34-18-10-9-17-32(31)34)46(67)54-35(19-11-12-20-50)44(65)60-41(28(2)62)49(70)58-39/h3-10,13-18,24,27-28,33,35-41,53,61-62H,11-12,19-23,25-26,50-51H2,1-2H3,(H2,52,63)(H,54,67)(H,55,68)(H,56,66)(H,57,64)(H,58,70)(H,59,69)(H,60,65)/t27-,28-,33-,35-,36-,37+,38-,39+,40+,41+/m1/s1

>  <InChI Key>
DTIUHIDPXKIHMG-MNTGUQQXSA-N

