
 CHEMBL304260

127131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL304260

>  <PubChem CID>
44304696

>  <Formula>
C49H61N7O10

>  <Molecular Weight>
908.066000

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

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C49H61N7O10/c1-6-28(4)43(47(63)55-39(49(65)66)24-32-25-50-36-18-12-11-15-33(32)36)56-40(58)26-51-45(61)37(21-22-41(59)60)53-46(62)38(23-27(2)3)54-48(64)44(52-29(5)57)42-34-16-9-7-13-30(34)19-20-31-14-8-10-17-35(31)42/h7-18,25,27-28,37-39,42-44,50H,6,19-24,26H2,1-5H3,(H,51,61)(H,52,57)(H,53,62)(H,54,64)(H,55,63)(H,56,58)(H,59,60)(H,65,66)/t28-,37-,38-,39-,43-,44+/m0/s1

>  <InChI Key>
AACCBXJXNOWUHM-ZAKDVXCESA-N

