CAS 192725-17-0|(2S)-N-[(2R,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide|(S)-N-((2R,4S,5S)-5-(2-(2,6-Dimethylphenoxy)a...

General Information

Structure

Molecular Formula

C₃₇H₄₈N₄O₅

Molecular Mass

628.80082

Exact Mass

628.36247066

Charge

InChI

InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31+,32+,34+/m1/s1

InChIKey

KJHKTHWMRKYKJE-AZWAZIRRSA-N

Canonic Smiles

O=C(N[C@H]([C@H](C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C

Isomeric Smiles

C(=O)([C@H](C(C)C)N1C(=O)NCCC1)N[C@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)COc1c(cccc1C)C)O

Calculated Properties

JChem

Acid pKa

13.3924265

H Acceptors

H Donor