
 CHEMBL175116

113114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL175116

>  <PubChem CID>
10843028

>  <Formula>
C39H56N8O10

>  <Molecular Weight>
796.923000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N

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

>  <InChI Std. ID>
InChI=1S/C39H56N8O10/c1-6-21(3)32(38(56)42-20-30(41)49)47-39(57)33(22(4)7-2)46-37(55)29(19-31(50)51)45-36(54)28(18-24-11-9-8-10-12-24)44-34(52)23(5)43-35(53)27(40)17-25-13-15-26(48)16-14-25/h8-16,21-23,27-29,32-33,48H,6-7,17-20,40H2,1-5H3,(H2,41,49)(H,42,56)(H,43,53)(H,44,52)(H,45,54)(H,46,55)(H,47,57)(H,50,51)/t21-,22-,23+,27-,28-,29-,32-,33-/m0/s1

>  <InChI Key>
ANUZJGPECUPHBW-YLKKEBHKSA-N

