[(2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxidanylidene-ethyl]pent-4-enoyl]amino]-3,3-dimethyl-butyl] (2R)-2-(phenylmethyl)hex-5-enoate

Systemtic Name: [(2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxidanylidene-ethyl]pent-4-enoyl]amino]-3,3-dimethyl-butyl] (2R)-2-(phenylmethyl)hex-5-enoate Openeye Name: [(2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl]pent-4-enoyl]amino]-3,3-dimethyl-butyl] (2R)-2-benzylhex-5-enoate CAS Name: (2R)-2-(phenylmethyl)-5-hexenoic acid [(2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxopent-4-enyl]amino]-3,3-dimethylbutyl] ester IUPAC Name: [(2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate Traditional Name: (2R)-2-benzylhex-5-enoic acid [(2S)-2-[[(2R)-2-[2-keto-2-[(3S)-3-methylol-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pent-4-enoyl]amino]-3,3-dimethyl-butyl] ester Formula: C36H48N2O5 MolecularWeight: 588.77672

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(COC(=O)C(CCC=C)CC1=CC=CC=C1)NC(=O)C(CC=C)CC(=O)N2CC3=CC=CC=C3CC2CO

Isomeric SMILES

CC(C)(C)[C@@H](COC(=O)[C@H](CCC=C)CC1=CC=CC=C1)NC(=O)[C@H](CC=C)CC(=O)N2CC3=CC=CC=C3C[C@H]2CO

InChI

InChI=1S/C36H48N2O5/c1-6-8-17-29(20-26-15-10-9-11-16-26)35(42)43-25-32(36(3,4)5)37-34(41)28(14-7-2)22-33(40)38-23-30-19-13-12-18-27(30)21-31(38)24-39/h6-7,9-13,15-16,18-19,28-29,31-32,39H,1-2,8,14,17,20-25H2,3-5H3,(H,37,41)/t28-,29-,31+,32-/m1/s1