CAS 104180-32-7|FLRF amide|(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide|(2S)-2-[(2S)-2-amino-3-phenylpr...

General Information

Structure

Molecular Formula

C₃₀H₄₄N₈O₄

Molecular Mass

580.72156

Exact Mass

580.34855193

Charge

InChI

InChI=1S/C30H44N8O4/c1-19(2)16-25(38-27(40)22(31)17-20-10-5-3-6-11-20)29(42)36-23(14-9-15-35-30(33)34)28(41)37-24(26(32)39)18-21-12-7-4-8-13-21/h3-8,10-13,19,22-25H,9,14-18,31H2,1-2H3,(H2,32,39)(H,36,42)(H,37,41)(H,38,40)(H4,33,34,35)/t22-,23-,24-,25-/m0/s1

InChIKey

SYJIRHFYUNCRMF-QORCZRPOSA-N

Canonic Smiles

NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(C)C

Isomeric Smiles

CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc1ccccc1)N

Calculated Properties

JChem

Acid pKa

12.230672

H Acceptors

H Donor