
 CHEMBL147908

119121  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL147908

>  <PubChem CID>
44364522

>  <Formula>
C43H57N7O12

>  <Molecular Weight>
863.966000

>  <IUPAC Name>
(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]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>
2.8

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

>  <InChI Std. ID>
InChI=1S/C43H57N7O12/c1-6-23(3)36(41(59)48-33(43(61)62)20-27-22-44-29-16-12-11-15-28(27)29)50-42(60)37(24(4)7-2)49-40(58)32(21-35(54)55)47-38(56)30(17-18-34(52)53)46-39(57)31(45-25(5)51)19-26-13-9-8-10-14-26/h8-16,22-24,30-33,36-37,44H,6-7,17-21H2,1-5H3,(H,45,51)(H,46,57)(H,47,56)(H,48,59)(H,49,58)(H,50,60)(H,52,53)(H,54,55)(H,61,62)/t23-,24-,30-,31+,32-,33-,36-,37-/m0/s1

>  <InChI Key>
CAOZFSYRDJCUQV-CCEHOFDQSA-N

