
 CHEMBL405916

138143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL405916

>  <PubChem CID>
44304801

>  <Formula>
C55H65N7O11

>  <Molecular Weight>
1000.163000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]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>
6.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <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(CC3=CC=C(C=C3)O)NC(=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](CC3=CC=C(C=C3)O)NC(=O)[C@@H](C4C5=CC=CC=C5CCC6=CC=CC=C46)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C55H65N7O11/c1-6-30(3)47(52(69)60-44(55(72)73)27-36-29-56-41-19-13-12-16-38(36)41)62-53(70)48(31(4)7-2)61-51(68)43(28-45(65)66)58-50(67)42(26-33-20-24-37(64)25-21-33)59-54(71)49(57-32(5)63)46-39-17-10-8-14-34(39)22-23-35-15-9-11-18-40(35)46/h8-21,24-25,29-31,42-44,46-49,56,64H,6-7,22-23,26-28H2,1-5H3,(H,57,63)(H,58,67)(H,59,71)(H,60,69)(H,61,68)(H,62,70)(H,65,66)(H,72,73)/t30-,31-,42-,43-,44-,47-,48-,49+/m0/s1

>  <InChI Key>
GOMJXJNWVQKFIZ-JAMJHWDISA-N

