(3S)-3-[[2-[[(2S)-2-[[(2S)-2-Acetamido-3-Methyl-3-Sulfanylbutanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Amino]Acetyl]Amino]-4-[[(2R)-1-Amino-1-Oxo-3-Sulfanylidenepropan-2-Yl]Amino]-4-Oxobutanoic Acid
[CAS# 145706-74-7]

Identification

• Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-Acetamido-3-Methyl-3-Sulfanylbutanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Amino]Acetyl]Amino]-4-[[(2R)-1-Amino-1-Oxo-3-Sulfanylidenepropan-2-Yl]Amino]-4-Oxobutanoic Acid
• Synonyms: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-Acetamido-3-Methyl-3-Sulfanyl-Butanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]Acetyl]Amino]-4-[[(1R)-2-Amino-1-Methanethioyl-2-Oxo-Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[2-[[(2S)-2-[[(2S)-2-Acetamido-3-Mercapto-3-Methyl-1-Oxobutyl]Amino]-5-Guanidino-1-Oxopentyl]Amino]-1-Oxoethyl]Amino]-4-[[(1R)-2-Amino-1-Methanethioyl-2-Oxoethyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[2-[[(2S)-2-[[(2S)-2-Acetamido-3-Mercapto-3-Methyl-Butanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]Acetyl]Amino]-4-[[(1R)-2-Amino-2-Keto-1-Thioformyl-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₂₂H₃₇N₉O₈S₂
• Molecular Weight: 619.71
• CAS Registry Number: 145706-74-7
• SMILES: [C@@H](NC(=O)C)(C(S)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C(=O)N)C=S
• InChI: 1S/C22H37N9O8S2/c1-10(32)28-16(22(2,3)41)20(39)30-11(5-4-6-26-21(24)25)18(37)27-8-14(33)29-12(7-15(34)35)19(38)31-13(9-40)17(23)36/h9,11-13,16,41H,4-8H2,1-3H3,(H2,23,36)(H,27,37)(H,28,32)(H,29,33)(H,30,39)(H,31,38)(H,34,35)(H4,24,25,26)/t11-,12-,13-,16-/m0/s1
• InChIKey: CSJYAMIRXXNWJD-QCQGSNGOSA-N

Properties

• Density: 1.538g/cm³ (Cal.)