2-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-1-(1-methylpyridin-1-ium-3-yl)carbonylpyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoic acid; methyl sulfate

Systemtic Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-1-(1-methylpyridin-1-ium-3-yl)carbonylpyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoic acid; methyl sulfate Openeye Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid; methyl sulfate CAS Name: 2-[[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[[(2S)-1-[(1-methyl-3-pyridin-1-iumyl)-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]acetic acid; methyl sulfate IUPAC Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid; methyl sulfate Traditional Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-5-keto-2-[[(2S)-1-(1-methylpyridin-1-ium-3-carbonyl)prolyl]amino]pentanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]acetic acid; methyl sulfate Formula: C31H47N7O12S MolecularWeight: 741.80958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C3=C[N+](=CC=C3)C.COS(=O)(=O)[O-]

Isomeric SMILES

CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)C3=C[N+](=CC=C3)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C30H43N7O8.CH4O4S/c1-18(2)15-21(30(45)37-14-5-8-22(37)27(42)32-16-25(39)40)34-26(41)20(10-11-24(31)38)33-28(43)23-9-6-13-36(23)29(44)19-7-4-12-35(3)17-19;1-5-6(2,3)4/h4,7,12,17-18,20-23H,5-6,8-11,13-16H2,1-3H3,(H5-,31,32,33,34,38,39,40,41,42,43);1H3,(H,2,3,4)/t20-,21-,22-,23-;/m0./s1