(2S)-N-[2-[[(2S)-2-[[(2R)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Amino]Acetyl]-1-[(2S)-2-Amino-3-(4-Nitrophenyl)Propanoyl]Pyrrolidine-2-Carboxamide
[CAS# 127627-13-8]

Identification

• Name: (2S)-N-[2-[[(2S)-2-[[(2R)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Amino]Acetyl]-1-[(2S)-2-Amino-3-(4-Nitrophenyl)Propanoyl]Pyrrolidine-2-Carboxamide
• Synonyms: (2S)-N-[2-[[(2S)-2-[[(2R)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]Acetyl]-1-[(2S)-2-Amino-3-(4-Nitrophenyl)Propanoyl]Pyrrolidine-2-Carboxamide; (2S)-N-[2-[[(2S)-2-[[(2R)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-5-Guanidino-1-Oxopentyl]Amino]-1-Oxoethyl]-1-[(2S)-2-Amino-3-(4-Nitrophenyl)-1-Oxopropyl]-2-Pyrrolidinecarboxamide; (2S)-N-[2-[[(2S)-2-[[(2R)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Amino]Ethanoyl]-1-[(2S)-2-Amino-3-(4-Nitrophenyl)Propanoyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₃₁H₄₂N₁₀O₈
• Molecular Weight: 682.74
• CAS Registry Number: 127627-13-8
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](N)CC2=CC=C([N+]([O-])=O)C=C2)C(=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](N)CC3=CC=C(O)C=C3)CCCN=C(N)N
• InChI: 1S/C31H42N10O8/c32-22(15-19-7-11-21(42)12-8-19)27(44)38-24(3-1-13-36-31(34)35)28(45)37-17-26(43)39-29(46)25-4-2-14-40(25)30(47)23(33)16-18-5-9-20(10-6-18)41(48)49/h5-12,22-25,42H,1-4,13-17,32-33H2,(H,37,45)(H,38,44)(H4,34,35,36)(H,39,43,46)/t22-,23+,24+,25+/m1/s1
• InChIKey: DRFGXMBMIMENQU-ROHNOIKCSA-N

Properties

• Density: 1.516g/cm³ (Cal.)