(2S)-2-[2,3,3a,4,5,6,7,7a-Octahydro-1H-Indole-2-Carbonyl-[(2R)-2-[[(2S)-2-Amino-3-Hydroxypropanoyl]Amino]-3-Phenylpropanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoic Acid
[CAS# 148383-07-7]

Identification

• Name: (2S)-2-[2,3,3a,4,5,6,7,7a-Octahydro-1H-Indole-2-Carbonyl-[(2R)-2-[[(2S)-2-Amino-3-Hydroxypropanoyl]Amino]-3-Phenylpropanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoic Acid
• Synonyms: (2S)-2-[2,3,3A,4,5,6,7,7A-Octahydro-1H-Indole-2-Carbonyl-[(2R)-2-[[(2S)-2-Amino-3-Hydroxy-Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Pentanoic Acid; (2S)-2-[(2,3,3A,4,5,6,7,7A-Octahydro-1H-Indol-2-Yl-Oxomethyl)-[(2R)-2-[[(2S)-2-Amino-3-Hydroxy-1-Oxopropyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-5-Guanidinopentanoic Acid; (2S)-2-[2,3,3A,4,5,6,7,7A-Octahydro-1H-Indole-2-Carbonyl-[(2R)-2-[[(2S)-2-Amino-3-Hydroxy-Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Valeric Acid
• Molecular Formula: C₂₇H₄₁N₇O₆
• Molecular Weight: 559.66
• CAS Registry Number: 148383-07-7
• SMILES: [C@H](N(C(=O)C1NC2C(C1)CCCC2)C(=O)[C@H](NC(=O)[C@@H](N)CO)CC3=CC=CC=C3)(CCCN=C(N)N)C(O)=O
• InChI: 1S/C27H41N7O6/c28-18(15-35)23(36)33-20(13-16-7-2-1-3-8-16)24(37)34(22(26(39)40)11-6-12-31-27(29)30)25(38)21-14-17-9-4-5-10-19(17)32-21/h1-3,7-8,17-22,32,35H,4-6,9-15,28H2,(H,33,36)(H,39,40)(H4,29,30,31)/t17?,18-,19?,20+,21?,22-/m0/s1
• InChIKey: QRTGMFJIAAHXDZ-HICBPSBKSA-N

Properties

• Density: 1.473g/cm³ (Cal.)