(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxidanylidene-ethyl]-2-(2-methylhexan-2-yl)pyrrolidine-3-carboxylic acid

Systemtic Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxidanylidene-ethyl]-2-(2-methylhexan-2-yl)pyrrolidine-3-carboxylic acid Openeye Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(1,1-dimethylpentyl)pyrrolidine-3-carboxylic acid CAS Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-methylhexan-2-yl)-3-pyrrolidinecarboxylic acid IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-methylhexan-2-yl)pyrrolidine-3-carboxylic acid Traditional Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-keto-ethyl]-2-(1,1-dimethylpentyl)pyrrolidine-3-carboxylic acid Formula: C29H46N2O5 MolecularWeight: 502.68594

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C)(C)C1C(C(CN1CC(=O)N(CCCC)CCCC)C2=CC3=C(C=C2)OCO3)C(=O)O

Isomeric SMILES

CCCCC(C)(C)[C@H]1[C@@H]([C@H](CN1CC(=O)N(CCCC)CCCC)C2=CC3=C(C=C2)OCO3)C(=O)O

InChI

InChI=1S/C29H46N2O5/c1-6-9-14-29(4,5)27-26(28(33)34)22(21-12-13-23-24(17-21)36-20-35-23)18-31(27)19-25(32)30(15-10-7-2)16-11-8-3/h12-13,17,22,26-27H,6-11,14-16,18-20H2,1-5H3,(H,33,34)/t22-,26-,27-/m1/s1