
 CHEMBL267054

141145  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL267054

>  <PubChem CID>
11535351

>  <Formula>
C51H70N10O10

>  <Molecular Weight>
983.181000

>  <IUPAC Name>
(2S,5R,8S,11S,14S,19S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C1C(=O)NC(CCCCC(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(CO)C(C)O)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CCCC[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](CO)[C@@H](C)O)O

>  <InChI Std. ID>
InChI=1S/C51H70N10O10/c1-30(63)43(29-62)60-47(67)39-22-12-11-21-38(55-45(65)36(53)25-32-15-5-3-6-16-32)46(66)58-41(26-33-17-7-4-8-18-33)49(69)59-42(27-34-28-54-37-20-10-9-19-35(34)37)50(70)56-40(23-13-14-24-52)48(68)61-44(31(2)64)51(71)57-39/h3-10,15-20,28,30-31,36,38-44,54,62-64H,11-14,21-27,29,52-53H2,1-2H3,(H,55,65)(H,56,70)(H,57,71)(H,58,66)(H,59,69)(H,60,67)(H,61,68)/t30-,31-,36-,38+,39+,40+,41+,42-,43-,44+/m1/s1

>  <InChI Key>
CEZMHJBDTNBHJJ-BFEZXMBISA-N

