5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-1H-imidazol-4-yl]carbonylamino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Systemtic Name: 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-1H-imidazol-4-yl]carbonylamino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Openeye Name: 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol CAS Name: 5-[[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-1H-imidazol-4-yl]-oxomethyl]amino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name: 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Traditional Name: 5-[[5-(cycloheptylmethyl)-2-(1H-indol-5-yl)-1H-imidazole-4-carbonyl]amino]isophthalic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Formula: C42H62N6O15 MolecularWeight: 890.97288

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1CCCC(CC1)CC2=C(N=C(N2)C3=CC4=C(C=C3)NC=C4)C(=O)NC5=CC(=CC(=C5)C(=O)O)C(=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.C1CCCC(CC1)CC2=C(N=C(N2)C3=CC4=C(C=C3)NC=C4)C(=O)NC5=CC(=CC(=C5)C(=O)O)C(=O)O

InChI

InChI=1S/C28H28N4O5.2C7H17NO5/c33-26(30-21-14-19(27(34)35)13-20(15-21)28(36)37)24-23(11-16-5-3-1-2-4-6-16)31-25(32-24)18-7-8-22-17(12-18)9-10-29-22;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h7-10,12-16,29H,1-6,11H2,(H,30,33)(H,31,32)(H,34,35)(H,36,37);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1