Cyclo(Tyrosyl-Ornithyl-Phenylalanyl-Aspartamide)
[CAS# 96382-72-8]

Identification

• Name: Cyclo(Tyrosyl-Ornithyl-Phenylalanyl-Aspartamide)
• Synonyms: (2S,5S,12R)-12-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3,7,13-Trioxo-2-(Phenylmethyl)-1,4,8-Triazacyclotridecane-5-Carboxamide; (2S,5S,12R)-12-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-2-(Benzyl)-3,7,13-Triketo-1,4,8-Triazacyclotride
• Molecular Formula: C₂₇H₃₄N₆O₆
• Molecular Weight: 538.60
• CAS Registry Number: 96382-72-8
• SMILES: [C@H]2(NC(=O)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CCCNC(=O)C[C@H](NC2=O)C(=O)N)CC3=CC=CC=C3
• InChI: 1S/C27H34N6O6/c28-19(13-17-8-10-18(34)11-9-17)25(37)31-20-7-4-12-30-23(35)15-21(24(29)36)32-27(39)22(33-26(20)38)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-22,34H,4,7,12-15,28H2,(H2,29,36)(H,30,35)(H,31,37)(H,32,39)(H,33,38)/t19-,20+,21-,22-/m0/s1
• InChIKey: HNDAPGXWFDLKOJ-LRSLUSHPSA-N

Properties

• Density: 1.361g/cm³ (Cal.)
• Boiling point: 1060.48°C at 760 mmHg (Cal.)
• Flash point: 595.157°C (Cal.)