
 CHEMBL2369376

128131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369376

>  <PubChem CID>
15745501

>  <Formula>
C44H64N12O8

>  <Molecular Weight>
889.072000

>  <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-[(2S)-1-[[(2S)-1-[[(2S)-1-ethoxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOCC(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(C)NC(=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>
CCOC[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=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/C44H64N12O8/c1-9-64-21-32(14-24(2)3)53-42(61)37(17-31-20-46-23-49-31)54-39(58)26(6)51-44(63)38(25(4)5)56-40(59)27(7)50-41(60)35(15-29-18-47-34-13-11-10-12-33(29)34)55-43(62)36(52-28(8)57)16-30-19-45-22-48-30/h10-13,18-20,22-27,32,35-38,47H,9,14-17,21H2,1-8H3,(H,45,48)(H,46,49)(H,50,60)(H,51,63)(H,52,57)(H,53,61)(H,54,58)(H,55,62)(H,56,59)/t26-,27-,32-,35-,36-,37-,38-/m0/s1

>  <InChI Key>
VJMHXMWDFCWPNU-QOZRXYRLSA-N

