
 CHEMBL386778

133137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL386778

>  <PubChem CID>
44304939

>  <Formula>
C51H63N7O12

>  <Molecular Weight>
966.102000

>  <IUPAC Name>
(4S)-4-[[(2R)-2-acetamido-2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)acetyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C51H63N7O12/c1-6-27(3)43(48(66)56-39(51(69)70)24-32-26-52-36-19-13-12-16-33(32)36)58-49(67)44(28(4)7-2)57-47(65)38(25-41(62)63)55-46(64)37(22-23-40(60)61)54-50(68)45(53-29(5)59)42-34-17-10-8-14-30(34)20-21-31-15-9-11-18-35(31)42/h8-19,26-28,37-39,42-45,52H,6-7,20-25H2,1-5H3,(H,53,59)(H,54,68)(H,55,64)(H,56,66)(H,57,65)(H,58,67)(H,60,61)(H,62,63)(H,69,70)/t27-,28-,37-,38-,39-,43-,44-,45+/m0/s1

>  <InChI Key>
HLLCEKGMCSFZNU-JDODLCSSSA-N

