CAS 84313-42-8|(2S)-2-[(2S)-2-[(2R)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamido-N-[(1S)-1-carbamoyl-2-phenylethyl]pentanamide|D-PHE-MET-ARG-PHE AMIDE|(2S)-2-[(2S)-2-...

General Information

Structure

Molecular Formula

C₂₉H₄₂N₈O₄S

Molecular Mass

598.75998

Exact Mass

598.30497286

Charge

InChI

InChI=1S/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t21-,22+,23+,24+/m1/s1

InChIKey

WCSPDMCSKYUFBX-SBFWRKJZSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

12.185034

H Acceptors

H Donor