
 CHEMBL304177

127130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL304177

>  <PubChem CID>
44307187

>  <Formula>
C44H64N12O7

>  <Molecular Weight>
873.073000

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

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC(CCCC)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

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

>  <InChI Std. ID>
InChI=1S/C44H64N12O7/c1-7-9-13-30(14-10-8-2)53-42(61)37(19-32-22-46-25-50-32)54-38(58)23-48-44(63)39(26(3)4)56-40(59)27(5)51-41(60)35(17-29-20-47-34-16-12-11-15-33(29)34)55-43(62)36(52-28(6)57)18-31-21-45-24-49-31/h11-12,15-16,20-22,24-27,30,35-37,39,47H,7-10,13-14,17-19,23H2,1-6H3,(H,45,49)(H,46,50)(H,48,63)(H,51,60)(H,52,57)(H,53,61)(H,54,58)(H,55,62)(H,56,59)/t27-,35-,36-,37-,39-/m0/s1

>  <InChI Key>
ZRLBFYYYALPPHU-QFJONTTISA-N

