(2S)-N-[2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]Acetyl]-2-[(1-Chloro-5-Methyl-2-Oxohexan-3-Yl)Amino]-3-Phenylpropanamide
[CAS# 76960-27-5]

Identification

• Name: (2S)-N-[2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]Acetyl]-2-[(1-Chloro-5-Methyl-2-Oxohexan-3-Yl)Amino]-3-Phenylpropanamide
• Synonyms: (2S)-N-[2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]Acetyl]-2-[[1-(2-Chloroacetyl)-3-Methyl-Butyl]Amino]-3-Phenyl-Propanamide; (2S)-N-[2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]-1-Oxoethyl]-2-[[1-(2-Chloro-1-Oxoethyl)-3-Methylbutyl]Amino]-3-Phenylpropanamide; (2S)-N-[2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]Acetyl]-2-[[1-(2-Chloroacetyl)-3-Methyl-Butyl]Amino]-3-Phenyl-Propionamide
• Molecular Formula: C₂₉H₃₈ClN₅O₆
• Molecular Weight: 588.10
• CAS Registry Number: 76960-27-5
• SMILES: [C@@H](NC(C(=O)CCl)CC(C)C)(C(=O)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
• InChI: 1S/C29H38ClN5O6/c1-18(2)12-23(25(37)15-30)34-24(14-19-6-4-3-5-7-19)29(41)35-27(39)17-32-26(38)16-33-28(40)22(31)13-20-8-10-21(36)11-9-20/h3-11,18,22-24,34,36H,12-17,31H2,1-2H3,(H,32,38)(H,33,40)(H,35,39,41)/t22-,23?,24-/m0/s1
• InChIKey: DHUBMNZFMGJNCY-OTKIHZFJSA-N

Properties

• Density: 1.261g/cm³ (Cal.)
• Boiling point: 882.677°C at 760 mmHg (Cal.)
• Flash point: 487.626°C (Cal.)