
 CHEMBL149091

113115  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL149091

>  <PubChem CID>
44365813

>  <Formula>
C41H55N7O10

>  <Molecular Weight>
805.930000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-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>
2.600

>  <Hydrogen Bond Donors>
9

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

>  <InChI Std. ID>
InChI=1S/C41H55N7O10/c1-7-22(3)34(39(55)46-32(41(57)58)19-27-21-42-29-17-13-12-16-28(27)29)48-40(56)35(23(4)8-2)47-38(54)31(20-33(50)51)45-36(52)24(5)43-37(53)30(44-25(6)49)18-26-14-10-9-11-15-26/h9-17,21-24,30-32,34-35,42H,7-8,18-20H2,1-6H3,(H,43,53)(H,44,49)(H,45,52)(H,46,55)(H,47,54)(H,48,56)(H,50,51)(H,57,58)/t22-,23-,24+,30-,31+,32+,34+,35+/m1/s1

>  <InChI Key>
IWSSIMWXLDYURU-VMJJDUALSA-N

