(2S)-2-[2-[(3R,5R)-7-chloranyl-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]butanedioic acid

Systemtic Name: (2S)-2-[2-[(3R,5R)-7-chloranyl-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]butanedioic acid Openeye Name: (2S)-2-[[2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(1-naphthyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butanedioic acid CAS Name: (2S)-2-[[2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(1-naphthalenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]butanedioic acid Traditional Name: (2S)-2-[[2-[(3R,5R)-7-chloro-2-keto-5-(1-naphthyl)-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]amino]succinic acid Formula: C30H31ClN2O7 MolecularWeight: 567.02934

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC(CC(=O)O)C(=O)O)C3=CC=CC4=CC=CC=C43

Isomeric SMILES

CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24+,27+/m0/s1