Methyl 3-(2-Methoxy-2-Oxoethyl)Sulfanyl-2-[[2-[[4-Methyl-2-[[3-Phenyl-2-(Propanoylamino)Propanoyl]Amino]Pentanoyl]Amino]Acetyl]Amino]Propanoate
[CAS# 35146-63-5]

Identification

• Name: Methyl 3-(2-Methoxy-2-Oxoethyl)Sulfanyl-2-[[2-[[4-Methyl-2-[[3-Phenyl-2-(Propanoylamino)Propanoyl]Amino]Pentanoyl]Amino]Acetyl]Amino]Propanoate
• Synonyms: Methyl 3-(2-Methoxy-2-Oxo-Ethyl)Sulfanyl-2-[[2-[[4-Methyl-2-[[3-Phenyl-2-(Propanoylamino)Propanoyl]Amino]Pentanoyl]Amino]Acetyl]Amino]Propanoate; 3-[(2-Methoxy-2-Oxoethyl)Thio]-2-[[2-[[4-Methyl-1-Oxo-2-[[1-Oxo-2-(1-Oxopropylamino)-3-Phenylpropyl]Amino]Pentyl]Amino]-1-Oxoethyl]Amino]Propanoic Acid Methyl Ester; 3-[(2-Keto-2-Methoxy-Ethyl)Thio]-2-[[2-[[4-Methyl-2-[(3-Phenyl-2-Propionamido-Propanoyl)Amino]Pentanoyl]Amino]Acetyl]Amino]Propionic Acid Methyl Ester
• Molecular Formula: C₂₇H₄₀N₄O₈S
• Molecular Weight: 580.70
• CAS Registry Number: 35146-63-5
• SMILES: C1=CC=CC(=C1)CC(NC(CC)=O)C(NC(C(NCC(NC(CSCC(OC)=O)C(OC)=O)=O)=O)CC(C)C)=O
• InChI: 1S/C27H40N4O8S/c1-6-22(32)29-20(13-18-10-8-7-9-11-18)26(36)31-19(12-17(2)3)25(35)28-14-23(33)30-21(27(37)39-5)15-40-16-24(34)38-4/h7-11,17,19-21H,6,12-16H2,1-5H3,(H,28,35)(H,29,32)(H,30,33)(H,31,36)
• InChIKey: HBIFAJIXPAZQOJ-UHFFFAOYSA-N

Properties

• Density: 1.205g/cm³ (Cal.)
• Boiling point: 885.384°C at 760 mmHg (Cal.)
• Flash point: 489.263°C (Cal.)