2-Amino-N-[(2S)-1-[[(2S)-1-[[(2S)-2-[(4-Nitrophenyl)Amino]-3-Phenylpropanoyl]Amino]-1-Oxopropan-2-Yl]Amino]-1-Oxopropan-2-Yl]Benzamide
[CAS# 115664-72-7]

Identification

• Name: 2-Amino-N-[(2S)-1-[[(2S)-1-[[(2S)-2-[(4-Nitrophenyl)Amino]-3-Phenylpropanoyl]Amino]-1-Oxopropan-2-Yl]Amino]-1-Oxopropan-2-Yl]Benzamide
• Synonyms: 2-Amino-N-[(1S)-1-Methyl-2-[[(1S)-1-Methyl-2-[[(2S)-2-[(4-Nitrophenyl)Amino]-3-Phenyl-Propanoyl]Amino]-2-Oxo-Ethyl]Amino]-2-Oxo-Ethyl]Benzamide; 2-Amino-N-[(1S)-1-Methyl-2-[[(1S)-1-Methyl-2-[[(2S)-2-[(4-Nitrophenyl)Amino]-1-Oxo-3-Phenylpropyl]Amino]-2-Oxoethyl]Amino]-2-Oxoethyl]Benzamide; 2-Amino-N-[(1S)-2-Keto-2-[[(1S)-2-Keto-1-Methyl-2-[[(2S)-2-[(4-Nitrophenyl)Amino]-3-Phenyl-Propanoyl]Amino]Ethyl]Amino]-1-Methyl-Ethyl]Benzamide
• Molecular Formula: C₂₈H₃₀N₆O₆
• Molecular Weight: 546.58
• CAS Registry Number: 115664-72-7
• SMILES: [C@@H](NC1=CC=C([N+]([O-])=O)C=C1)(C(=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2=CC=CC=C2N)C)C)CC3=CC=CC=C3
• InChI: 1S/C28H30N6O6/c1-17(31-27(37)22-10-6-7-11-23(22)29)25(35)30-18(2)26(36)33-28(38)24(16-19-8-4-3-5-9-19)32-20-12-14-21(15-13-20)34(39)40/h3-15,17-18,24,32H,16,29H2,1-2H3,(H,30,35)(H,31,37)(H,33,36,38)/t17-,18-,24-/m0/s1
• InChIKey: IVCMNEDRMAEVDD-XFAGBWLFSA-N

Properties

• Density: 1.331g/cm³ (Cal.)
• Boiling point: 908.127°C at 760 mmHg (Cal.)
• Flash point: 503.017°C (Cal.)