tert-butyl (2S)-2-[2-(azepan-1-ylcarbonylamino)ethanoylamino]-3-(4-phenylmethoxyphenyl)propanoate

Systemtic Name: tert-butyl (2S)-2-[2-(azepan-1-ylcarbonylamino)ethanoylamino]-3-(4-phenylmethoxyphenyl)propanoate Openeye Name: tert-butyl (2S)-2-[[2-(azepane-1-carbonylamino)acetyl]amino]-3-(4-benzyloxyphenyl)propanoate CAS Name: (2S)-2-[[2-[[1-azepanyl(oxo)methyl]amino]-1-oxoethyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-2-[[2-(azepane-1-carbonylamino)acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate Traditional Name: (2S)-2-[[2-(azepane-1-carbonylamino)acetyl]amino]-3-(4-benzoxyphenyl)propionic acid tert-butyl ester Formula: C29H39N3O5 MolecularWeight: 509.63706

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)NC(=O)CNC(=O)N3CCCCCC3

Isomeric SMILES

CC(C)(C)OC(=O)[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)NC(=O)CNC(=O)N3CCCCCC3

InChI

InChI=1S/C29H39N3O5/c1-29(2,3)37-27(34)25(31-26(33)20-30-28(35)32-17-9-4-5-10-18-32)19-22-13-15-24(16-14-22)36-21-23-11-7-6-8-12-23/h6-8,11-16,25H,4-5,9-10,17-21H2,1-3H3,(H,30,35)(H,31,33)/t25-/m0/s1