(2S,4S)-4-Amino-2-[[(Z)-2-Amino-3-(4-Iodophenyl)Prop-2-Enoyl]-[2-[[(2S)-2-Amino-3-Methyl-3-Sulfanylbutanoyl]Amino]Acetyl]Amino]-5-(4-Hydroxyphenyl)-3-Oxo-2-(2-Sulfanylpropan-2-Yl)Pentanoic Acid
[CAS# 135108-10-0]

Identification

• Name: (2S,4S)-4-Amino-2-[[(Z)-2-Amino-3-(4-Iodophenyl)Prop-2-Enoyl]-[2-[[(2S)-2-Amino-3-Methyl-3-Sulfanylbutanoyl]Amino]Acetyl]Amino]-5-(4-Hydroxyphenyl)-3-Oxo-2-(2-Sulfanylpropan-2-Yl)Pentanoic Acid
• Synonyms: (2S,4S)-4-Amino-2-[[(Z)-2-Amino-3-(4-Iodophenyl)Prop-2-Enoyl]-[2-[[(2S)-2-Amino-3-Methyl-3-Sulfanyl-Butanoyl]Amino]Acetyl]Amino]-5-(4-Hydroxyphenyl)-2-(1-Methyl-1-Sulfanyl-Ethyl)-3-Oxo-Pentanoic Acid; (2S,4S)-4-Amino-2-[[(Z)-2-Amino-3-(4-Iodophenyl)-1-Oxoprop-2-Enyl]-[2-[[(2S)-2-Amino-3-Mercapto-3-Methyl-1-Oxobutyl]Amino]-1-Oxoethyl]Amino]-5-(4-Hydroxyphenyl)-2-(1-Mercapto-1-Methylethyl)-3-Oxopentanoic Acid; (2S,4S)-4-Amino-2-[[(Z)-2-Amino-3-(4-Iodophenyl)Acryloyl]-[2-[[(2S)-2-Amino-3-Mercapto-3-Methyl-Butanoyl]Amino]Acetyl]Amino]-5-(4-Hydroxyphenyl)-3-Keto-2-(1-Mercapto-1-Methyl-Ethyl)Valeric Acid
• Molecular Formula: C₃₀H₃₈IN₅O₇S₂
• Molecular Weight: 771.68
• CAS Registry Number: 135108-10-0
• SMILES: [C@](C(=O)O)(N(C(\C(N)=C\C1=CC=C(C=C1)I)=O)C(CNC([C@H](N)C(C)(C)S)=O)=O)(C(C)(C)S)C([C@@H](N)CC2=CC=C(O)C=C2)=O
• InChI: 1S/C30H38IN5O7S2/c1-28(2,44)23(34)25(40)35-15-22(38)36(26(41)21(33)14-16-5-9-18(31)10-6-16)30(27(42)43,29(3,4)45)24(39)20(32)13-17-7-11-19(37)12-8-17/h5-12,14,20,23,37,44-45H,13,15,32-34H2,1-4H3,(H,35,40)(H,42,43)/b21-14-/t20-,23-,30-/m0/s1
• InChIKey: RWDPNBADSCMYQU-CMRLOBSVSA-N

Properties

• Density: 1.549g/cm³ (Cal.)
• Boiling point: 920.578°C at 760 mmHg (Cal.)
• Flash point: 510.547°C (Cal.)