
 CHEMBL2370245

114118  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370245

>  <PubChem CID>
73350066

>  <Formula>
C44H51N7O10S2

>  <Molecular Weight>
902.051000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10R,13S)-13-[[(2R)-2-acetamido-3,3-diphenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-10-(carboxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC(=O)O)NC(=O)C(C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)O)NC(=O)[C@@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O

>  <InChI Std. ID>
InChI=1S/C44H51N7O10S2/c1-4-24(2)37-42(58)49-34(41(57)48-32(44(60)61)19-28-21-45-30-18-12-11-17-29(28)30)23-63-62-22-33(40(56)47-31(20-35(53)54)39(55)51-37)50-43(59)38(46-25(3)52)36(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-18,21,24,31-34,36-38,45H,4,19-20,22-23H2,1-3H3,(H,46,52)(H,47,56)(H,48,57)(H,49,58)(H,50,59)(H,51,55)(H,53,54)(H,60,61)/t24-,31+,32-,33+,34-,37-,38+/m0/s1

>  <InChI Key>
DLTKIIYVGQMDMK-HKVTWNDMSA-N

