(2S)-4-methyl-2-[[(2S)-2-[[3-nitro-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyl-oxan-2-yl]oxy-phenyl]methoxycarbonylamino]-3-phenyl-propanoyl]amino]pentanoic acid

Systemtic Name: (2S)-4-methyl-2-[[(2S)-2-[[3-nitro-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyl-oxan-2-yl]oxy-phenyl]methoxycarbonylamino]-3-phenyl-propanoyl]amino]pentanoic acid Openeye Name: (2S)-4-methyl-2-[[(2S)-2-[[3-nitro-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetoxy-6-methoxycarbonyl-tetrahydropyran-2-yl]oxy-phenyl]methoxycarbonylamino]-3-phenyl-propanoyl]amino]pentanoic acid CAS Name: (2S)-4-methyl-2-[[(2S)-2-[[[3-nitro-4-[[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyl-2-oxanyl]oxy]phenyl]methoxy-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]pentanoic acid IUPAC Name: (2S)-4-methyl-2-[[(2S)-2-[[3-nitro-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid Traditional Name: (2S)-4-methyl-2-[[(2S)-2-[[3-nitro-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetoxy-6-carbomethoxy-tetrahydropyran-2-yl]oxy-benzyl]oxycarbonylamino]-3-phenyl-propanoyl]amino]valeric acid Formula: C36H43N3O17 MolecularWeight: 789.73652

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC(=C(C=C2)OC3C(C(C(C(O3)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C36H43N3O17/c1-18(2)14-25(33(44)45)37-32(43)24(15-22-10-8-7-9-11-22)38-36(47)51-17-23-12-13-27(26(16-23)39(48)49)55-35-31(54-21(5)42)29(53-20(4)41)28(52-19(3)40)30(56-35)34(46)50-6/h7-13,16,18,24-25,28-31,35H,14-15,17H2,1-6H3,(H,37,43)(H,38,47)(H,44,45)/t24-,25-,28-,29-,30-,31+,35+/m0/s1