methyl 2-[[(3R,4R)-4-oxidanyl-3-[(4-prop-2-ynoxyphenyl)carbonylamino]azepan-1-yl]carbonylamino]benzoate

Systemtic Name: methyl 2-[[(3R,4R)-4-oxidanyl-3-[(4-prop-2-ynoxyphenyl)carbonylamino]azepan-1-yl]carbonylamino]benzoate Openeye Name: methyl 2-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepane-1-carbonyl]amino]benzoate CAS Name: 2-[[[(3R,4R)-4-hydroxy-3-[[oxo-(4-prop-2-ynoxyphenyl)methyl]amino]-1-azepanyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepane-1-carbonyl]amino]benzoate Traditional Name: 2-[[(3R,4R)-4-hydroxy-3-[(4-propargyloxybenzoyl)amino]azepane-1-carbonyl]amino]benzoic acid methyl ester Formula: C25H27N3O6 MolecularWeight: 465.49838

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)N2CCCC(C(C2)NC(=O)C3=CC=C(C=C3)OCC#C)O

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)N2CCC[C@H]([C@@H](C2)NC(=O)C3=CC=C(C=C3)OCC#C)O

InChI

InChI=1S/C25H27N3O6/c1-3-15-34-18-12-10-17(11-13-18)23(30)26-21-16-28(14-6-9-22(21)29)25(32)27-20-8-5-4-7-19(20)24(31)33-2/h1,4-5,7-8,10-13,21-22,29H,6,9,14-16H2,2H3,(H,26,30)(H,27,32)/t21-,22-/m1/s1