
 CHEMBL294724

127130  0  0  0  0  0  0  0  0999 V2000
    6.8183   18.7874    4.0766 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL294724

>  <PubChem CID>
44306525

>  <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-[[(4R)-2-methyloctan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC(CC(C)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

>  <Isomeric SMILES>
CCCC[C@H](CC(C)C)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/c1-8-9-12-30(15-25(2)3)53-42(61)37(18-32-21-46-24-50-32)54-38(58)22-48-44(63)39(26(4)5)56-40(59)27(6)51-41(60)35(16-29-19-47-34-14-11-10-13-33(29)34)55-43(62)36(52-28(7)57)17-31-20-45-23-49-31/h10-11,13-14,19-21,23-27,30,35-37,39,47H,8-9,12,15-18,22H2,1-7H3,(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-,30+,35-,36-,37-,39-/m0/s1

>  <InChI Key>
PAUDRDJDSVHLDY-MJDOZKDYSA-N

