3-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrol-3-yl]carbonylamino]propanoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Systemtic Name: 3-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrol-3-yl]carbonylamino]propanoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Openeye Name: 3-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]propanoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol CAS Name: 3-[[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrol-3-yl]-oxomethyl]amino]propanoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name: 3-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]propanoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Traditional Name: 3-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]propionic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Formula: C39H64N4O13 MolecularWeight: 796.94446

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Descriptors Computed from Structure

Canonical SMILES:

CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1C2CC3CC1CC(C2)(C3)CC4=C(C=C(N4)C5=CC=CC=C5)C(=O)NCCC(=O)O

Isomeric SMILES

CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1C2CC3CC1CC(C2)(C3)CC4=C(C=C(N4)C5=CC=CC=C5)C(=O)NCCC(=O)O

InChI

InChI=1S/C25H30N2O3.2C7H17NO5/c28-23(29)6-7-26-24(30)20-11-21(19-4-2-1-3-5-19)27-22(20)15-25-12-16-8-17(13-25)10-18(9-16)14-25;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,11,16-18,27H,6-10,12-15H2,(H,26,30)(H,28,29);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1