ethanedioic acid; (phenylmethyl) (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

Systemtic Name: ethanedioic acid; (phenylmethyl) (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate Openeye Name: benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonylbutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate; oxalic acid CAS Name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-1-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (phenylmethyl) ester; oxalic acid IUPAC Name: benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate; oxalic acid Traditional Name: (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carbethoxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid benzyl ester; oxalic acid Formula: C28H40N2O9 MolecularWeight: 548.6252

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)OCC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)OCC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C26H38N2O5.C2H2O4/c1-4-11-21(25(30)32-5-2)27-18(3)24(29)28-22-15-10-9-14-20(22)16-23(28)26(31)33-17-19-12-7-6-8-13-19;3-1(4)2(5)6/h6-8,12-13,18,20-23,27H,4-5,9-11,14-17H2,1-3H3;(H,3,4)(H,5,6)/t18-,20-,21-,22-,23-;/m0./s1