
 CHEMBL385805

162167  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL385805

>  <PubChem CID>
44359129

>  <Formula>
C60H78N14O10

>  <Molecular Weight>
1155.372000

>  <IUPAC Name>
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-methylheptanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(CC(=O)NC(CC1=CC=CC=C1)C(=O)N)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)CCC6=CC=CC=C6

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NC(CC(C)C)C(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)CCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C60H78N14O10/c1-34(2)23-45(50(75)28-52(77)69-46(54(61)78)24-39-17-11-8-12-18-39)71-59(83)49(27-42-31-63-33-66-42)72-55(79)36(5)68-60(84)53(35(3)4)74-56(80)37(6)67-57(81)47(25-40-29-64-44-20-14-13-19-43(40)44)73-58(82)48(26-41-30-62-32-65-41)70-51(76)22-21-38-15-9-7-10-16-38/h7-20,29-37,45-50,53,64,75H,21-28H2,1-6H3,(H2,61,78)(H,62,65)(H,63,66)(H,67,81)(H,68,84)(H,69,77)(H,70,76)(H,71,83)(H,72,79)(H,73,82)(H,74,80)/t36-,37-,45?,46-,47-,48-,49-,50?,53-/m0/s1

>  <InChI Key>
CAUWDHKNTABOGL-XMLFWXBDSA-N

