(2S)-2-Amino-N-[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)Propanoyl]-N-[2-[[(Z)-2-(6-Bromo-1H-Indol-3-Yl)Ethenyl]Amino]Acetyl]-3-(3,4-Dihydroxyphenyl)Propanamide
[CAS# 122548-03-2]

Identification

• Name: (2S)-2-Amino-N-[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)Propanoyl]-N-[2-[[(Z)-2-(6-Bromo-1H-Indol-3-Yl)Ethenyl]Amino]Acetyl]-3-(3,4-Dihydroxyphenyl)Propanamide
• Synonyms: (2S)-2-Amino-N-[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)Propanoyl]-N-[2-[[(Z)-2-(6-Bromo-1H-Indol-3-Yl)Vinyl]Amino]Acetyl]-3-(3,4-Dihydroxyphenyl)Propanamide; (2S)-2-Amino-N-[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]-N-[2-[[(Z)-2-(6-Bromo-1H-Indol-3-Yl)Vinyl]Amino]-1-Oxoethyl]-3-(3,4-Dihydroxyphenyl)Propanamide; (2S)-2-Amino-N-[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)Propanoyl]-N-[2-[[(Z)-2-(6-Bromo-1H-Indol-3-Yl)Vinyl]Amino]Acetyl]-3-(3,4-Dihydroxyphenyl)Propionamide
• Molecular Formula: C₂₇H₂₈BrN₇O₅
• Molecular Weight: 610.47
• CAS Registry Number: 122548-03-2
• SMILES: [C@@H](N)(C(=O)N(C(=O)[C@@H](N)CC1=CN=C[NH]1)C(=O)CN\C=C/C2=C[NH]C3=C2C=CC(=C3)Br)CC4=CC(=C(O)C=C4)O
• InChI: 1S/C27H28BrN7O5/c28-17-2-3-19-16(11-33-22(19)9-17)5-6-31-13-25(38)35(27(40)21(30)10-18-12-32-14-34-18)26(39)20(29)7-15-1-4-23(36)24(37)8-15/h1-6,8-9,11-12,14,20-21,31,33,36-37H,7,10,13,29-30H2,(H,32,34)/b6-5-/t20-,21-/m0/s1
• InChIKey: LMLIIBIHCYDKGG-HEQLHIRUSA-N

Properties

• Density: 1.607g/cm³ (Cal.)
• Boiling point: 949.838°C at 760 mmHg (Cal.)
• Flash point: 528.243°C (Cal.)