
 CHEMBL2373085

131136  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2373085

>  <PubChem CID>
73351844

>  <Formula>
C51H63N7O10

>  <Molecular Weight>
934.104000

>  <IUPAC Name>
(3S)-3-[[(2S)-1-[(2R)-2-acetamido-2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)acetyl]pyrrolidine-2-carbonyl]amino]-4-[[(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]-4-oxobutanoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <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)C3CCCN3C(=O)C(C4C5=CC=CC=C5CCC6=CC=CC=C46)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]3CCCN3C(=O)[C@@H](C4C5=CC=CC=C5CCC6=CC=CC=C46)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C51H63N7O10/c1-6-28(3)43(48(64)55-39(51(67)68)25-33-27-52-37-20-13-12-17-34(33)37)57-49(65)44(29(4)7-2)56-46(62)38(26-41(60)61)54-47(63)40-21-14-24-58(40)50(66)45(53-30(5)59)42-35-18-10-8-15-31(35)22-23-32-16-9-11-19-36(32)42/h8-13,15-20,27-29,38-40,42-45,52H,6-7,14,21-26H2,1-5H3,(H,53,59)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H,60,61)(H,67,68)/t28-,29-,38-,39-,40-,43-,44-,45+/m0/s1

>  <InChI Key>
GJDLXEPPTKJHNQ-DXCYWJGUSA-N

