tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

Systemtic Name: tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate Openeye Name: tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate CAS Name: (2S)-1-[[(2R,4R,5S,6S)-2-[3-[3-[[[(1-adamantylamino)-oxomethyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-2-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate Traditional Name: (2S)-1-[[(2R,4R,5S,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-5-methyl-6-(4-methylolphenyl)-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylic acid tert-butyl ester Formula: C46H59N3O6 MolecularWeight: 749.97716

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC(=CC=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CN8CCCC8C(=O)OC(C)(C)C

Isomeric SMILES

C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC(=CC=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CN8CCC[C@H]8C(=O)OC(C)(C)C

InChI

InChI=1S/C46H59N3O6/c1-29-40(27-49-17-7-12-39(49)42(51)55-45(2,3)4)53-43(54-41(29)35-15-13-30(28-50)14-16-35)38-11-6-10-37(22-38)36-9-5-8-31(21-36)26-47-44(52)48-46-23-32-18-33(24-46)20-34(19-32)25-46/h5-6,8-11,13-16,21-22,29,32-34,39-41,43,50H,7,12,17-20,23-28H2,1-4H3,(H2,47,48,52)/t29-,32?,33?,34?,39+,40+,41+,43+,46?/m1/s1