(2S)-N-[2-[[(2R)-2-[[(2S)-2-Guanidino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-[methyl-[(1S)-1-methylol-3-methylsulfinyl-propyl]amino]-3-phenyl-propionamide
[CAS# 82017-64-9]

Identification

• Name: (2S)-N-[2-[[(2R)-2-[[(2S)-2-Guanidino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-2-[methyl-[(1S)-1-methylol-3-methylsulfinyl-propyl]amino]-3-phenyl-propionamide
• Synonyms: (2S)-N-[2-[[(2R)-2-[[(2S)-2-Guanidino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]-2-[[(1S)-1-(Hydroxymethyl)-3-Methylsulfinyl-Propyl]-Methyl-Amino]-3-Phenyl-Propanamide; (2S)-N-[2-[[(2R)-2-[[(2S)-2-Guanidino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxopropyl]Amino]-1-Oxoethyl]-2-[[(1S)-1-(Hydroxymethyl)-3-Methylsulfinylpropyl]-Methylamino]-3-Phenylpropanamide; (2S)-N-[2-[[(2R)-2-[[(2S)-2-Guanidino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]-2-[Methyl-[(1S)-1-Methylol-3-Methylsulfinyl-Propyl]Amino]-3-Phenyl-Propionamide
• Molecular Formula: C₃₀H₄₃N₇O₇S
• Molecular Weight: 645.77
• CAS Registry Number: 82017-64-9
• SMILES: [C@H](N([C@@H](CC1=CC=CC=C1)C(=O)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N=C(N)N)CC2=CC=C(O)C=C2)C)C)(CC[S](=O)C)CO
• InChI: 1S/C30H43N7O7S/c1-19(34-28(42)24(35-30(31)32)15-21-9-11-23(39)12-10-21)27(41)33-17-26(40)36-29(43)25(16-20-7-5-4-6-8-20)37(2)22(18-38)13-14-45(3)44/h4-12,19,22,24-25,38-39H,13-18H2,1-3H3,(H,33,41)(H,34,42)(H4,31,32,35)(H,36,40,43)/t19-,22+,24+,25+,45?/m1/s1
• InChIKey: USBJTIYSNFDKMM-UVNGQUMJSA-N

Properties

• Density: 1.372g/cm³ (Cal.)