
 SCHEMBL10316476

115119  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL10316476

>  <PubChem CID>
53379631

>  <Formula>
C44H58N8O5

>  <Molecular Weight>
778.999000

>  <IUPAC Name>
(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCC(CC1)N2C=C(NC2=O)C3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC(CC1)N2C=C(NC2=O)C3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C44H58N8O5/c1-30(2)26-37(49-42(55)38(28-32-16-8-4-9-17-32)48-40(53)35(46)27-31-14-6-3-7-15-31)41(54)47-36(20-12-13-23-45)43(56)51-24-21-34(22-25-51)52-29-39(50-44(52)57)33-18-10-5-11-19-33/h3-11,14-19,29-30,34-38H,12-13,20-28,45-46H2,1-2H3,(H,47,54)(H,48,53)(H,49,55)(H,50,57)/t35-,36-,37-,38-/m1/s1

>  <InChI Key>
ACABXTMKTMNTRN-SIMZDOAPSA-N

