
 CHEMBL265989

140144  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL265989

>  <PubChem CID>
44361730

>  <Formula>
C50H68N14O8

>  <Molecular Weight>
993.184000

>  <IUPAC Name>
(2S)-N-[2-[[(2S)-1-[[(2S)-1-acetamido-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(CNC(=O)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC5=CC=CC=C5)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)CNC(=O)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H](CC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C50H68N14O8/c1-28(2)16-36(24-54-31(6)65)60-48(70)41(19-34-22-52-26-57-34)61-43(66)25-56-50(72)44(29(3)4)64-45(67)30(5)59-47(69)40(18-33-21-55-39-15-11-10-14-37(33)39)63-49(71)42(20-35-23-53-27-58-35)62-46(68)38(51)17-32-12-8-7-9-13-32/h7-15,21-23,26-30,36,38,40-42,44,55H,16-20,24-25,51H2,1-6H3,(H,52,57)(H,53,58)(H,54,65)(H,56,72)(H,59,69)(H,60,70)(H,61,66)(H,62,68)(H,63,71)(H,64,67)/t30-,36-,38+,40-,41-,42-,44-/m0/s1

>  <InChI Key>
IAAWTVVHUGREDI-QHCPRNAHSA-N

