(2S)-2-Amino-N-[(3S,16S)-16-Butan-2-Yl-5,8,15-Trioxo-3-(Phenylmethyl)-1-Thia-4,7,14-Triazacyclohexadec-9-Yl]-3-(4-Hydroxyphenyl)Propanamide
[CAS# 103881-76-1]

Identification

• Name: (2S)-2-Amino-N-[(3S,16S)-16-Butan-2-Yl-5,8,15-Trioxo-3-(Phenylmethyl)-1-Thia-4,7,14-Triazacyclohexadec-9-Yl]-3-(4-Hydroxyphenyl)Propanamide
• Synonyms: (2S)-2-Amino-3-(4-Hydroxyphenyl)-N-[(3S,16S)-5,8,15-Trioxo-3-(Phenylmethyl)-16-Sec-Butyl-1-Thia-4,7,14-Triazacyclohexadec-9-Yl]Propanamide; (2S)-2-Amino-N-[(3S,16S)-3-(Benzyl)-5,8,15-Triketo-16-Sec-Butyl-1-Thia-4,7,14-Triazacyclohexadec-9-Yl]-3-(4-Hydroxyphenyl)Propionamide; Tyrosyl-Cyclo(Lysyl-Glycyl-Phenylalanyl-Psi(Thiomethylene)Leucine)
• Molecular Formula: C₃₂H₄₅N₅O₅S
• Molecular Weight: 611.80
• CAS Registry Number: 103881-76-1
• SMILES: [C@H]2(SC[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CCCCNC2=O)CC3=CC=CC=C3)C(CC)C
• InChI: 1S/C32H45N5O5S/c1-3-21(2)29-32(42)34-16-8-7-11-27(37-30(40)26(33)18-23-12-14-25(38)15-13-23)31(41)35-19-28(39)36-24(20-43-29)17-22-9-5-4-6-10-22/h4-6,9-10,12-15,21,24,26-27,29,38H,3,7-8,11,16-20,33H2,1-2H3,(H,34,42)(H,35,41)(H,36,39)(H,37,40)/t21?,24-,26-,27?,29-/m0/s1
• InChIKey: KMVHBOGONQSDBU-OQRJMPHZSA-N

Properties

• Density: 1.248g/cm³ (Cal.)
• Boiling point: 978.815°C at 760 mmHg (Cal.)
• Flash point: 545.768°C (Cal.)