
 CHEMBL2323575

126129  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2323575

>  <PubChem CID>
71718053

>  <Formula>
C48H59N9O10

>  <Molecular Weight>
922.053000

>  <IUPAC Name>
(3R)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2R)-4-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]butanamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(CC(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C)CC(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
C[C@H](CC(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](C)CC(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C48H59N9O10/c1-29(53-46(65)37(49)23-33-13-17-35(58)18-14-33)21-41(60)52-28-44(63)56-39(25-32-11-7-4-8-12-32)48(67)57-40(26-34-15-19-36(59)20-16-34)47(66)54-30(2)22-42(61)51-27-43(62)55-38(45(50)64)24-31-9-5-3-6-10-31/h3-20,29-30,37-40,58-59H,21-28,49H2,1-2H3,(H2,50,64)(H,51,61)(H,52,60)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,67)/t29-,30-,37+,38+,39+,40+/m1/s1

>  <InChI Key>
AZMWAHGYNUNWBB-KPPTUHEKSA-N

