
 CHEMBL3735180

 77 78  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3735180

>  <PubChem CID>
117634965

>  <Formula>
C26H38N6O7

>  <Molecular Weight>
546.625000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC(C)C)NC(=O)CC2=CC(=C(C=C2)OC)OC)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@H](CC(C)C)NC(=O)CC2=CC(=C(C=C2)OC)OC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H38N6O7/c1-14(2)11-18(30-21(33)13-16-8-9-19(37-4)20(12-16)38-5)24-32-22(15(3)39-24)23(34)31-17(25(35)36)7-6-10-29-26(27)28/h8-9,12,14,17-18H,6-7,10-11,13H2,1-5H3,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1

>  <InChI Key>
LYARSMVJBPEPRO-ROUUACIJSA-N

