
 CHEMBL3971946

115117  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3971946

>  <PubChem CID>
134153118

>  <Formula>
C36H58N12O9

>  <Molecular Weight>
802.935000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S,3R)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-hydroxyphenyl)oxolane-3-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)CNC(=O)C1(CCOC1C2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@]1(CCO[C@H]1C2=CC=C(C=C2)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C36H58N12O9/c1-20(2)18-25(32(54)55)45-27(50)19-44-33(56)36(13-17-57-28(36)21-9-11-22(49)12-10-21)47-30(52)26-8-5-16-48(26)31(53)24(7-4-15-43-35(40)41)46-29(51)23(37)6-3-14-42-34(38)39/h9-12,20,23-26,28,49H,3-8,13-19,37H2,1-2H3,(H,44,56)(H,45,50)(H,46,51)(H,47,52)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t23-,24-,25-,26-,28-,36+/m0/s1

>  <InChI Key>
ITDNHCVOGVXTKF-SATRMGJLSA-N

