(2S)-2-[[(2S,3aS,7aS)-1-[2-[(2S)-2-Amino-3-Hydroxypropanoyl]3,4-Dihydro-1H-Isoquinoline-3-Carbonyl]2,3,3a,4,5,6,7,7a-Octahydroindole-2-Carbonyl]Amino]-5-(Diaminomethylideneamino)Pentanoic Acid
[CAS# 148416-85-7]

Identification

• Name: (2S)-2-[[(2S,3aS,7aS)-1-[2-[(2S)-2-Amino-3-Hydroxypropanoyl]3,4-Dihydro-1H-Isoquinoline-3-Carbonyl]2,3,3a,4,5,6,7,7a-Octahydroindole-2-Carbonyl]Amino]-5-(Diaminomethylideneamino)Pentanoic Acid
• Synonyms: (2S)-2-[[(2S,3As,7As)-1-[2-[(2S)-2-Amino-3-Hydroxy-Propanoyl]3,4-Dihydro-1H-Isoquinoline-3-Carbonyl]2,3,3A,4,5,6,7,7A-Octahydroindole-2-Carbonyl]Amino]-5-Guanidino-Pentanoic Acid; (2S)-2-[[[(2S,3As,7As)-1-[[2-[(2S)-2-Amino-3-Hydroxy-1-Oxopropyl]-3,4-Dihydro-1H-Isoquinolin-3-Yl]-Oxomethyl]-2,3,3A,4,5,6,7,7A-Octahydroindol-2-Yl]-Oxomethyl]Amino]-5-Guanidinopentanoic Acid; (2S)-2-[[(2S,3As,7As)-1-[2-[(2S)-2-Amino-3-Hydroxy-Propanoyl]3,4-Dihydro-1H-Isoquinoline-3-Carbonyl]2,3,3A,4,5,6,7,7A-Octahydroindole-2-Carbonyl]Amino]-5-Guanidino-Valeric Acid
• Molecular Formula: C₂₈H₄₁N₇O₆
• Molecular Weight: 571.68
• CAS Registry Number: 148416-85-7
• SMILES: [C@@H]14[C@@H](N([C@@H](C1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C(=O)C3N(CC2=CC=CC=C2C3)C(=O)[C@@H](N)CO)CCCC4
• InChI: 1S/C28H41N7O6/c29-19(15-36)25(38)34-14-18-8-2-1-6-16(18)12-23(34)26(39)35-21-10-4-3-7-17(21)13-22(35)24(37)33-20(27(40)41)9-5-11-32-28(30)31/h1-2,6,8,17,19-23,36H,3-5,7,9-15,29H2,(H,33,37)(H,40,41)(H4,30,31,32)/t17-,19-,20-,21-,22-,23?/m0/s1
• InChIKey: CCGQLUQVGKKGGE-LNYFDYJHSA-N

Properties

• Density: 1.531g/cm³ (Cal.)