sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepan-1-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-fluorophenyl)propanoate

Systemtic Name: sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepan-1-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-fluorophenyl)propanoate Openeye Name: sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-fluorophenyl)propanoate CAS Name: sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[1-azepanyl(oxo)methyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(2-fluorophenyl)propanoate IUPAC Name: sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-fluorophenyl)propanoate Traditional Name: sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-fluorophenyl)propionate Formula: C33H41FN5NaO5 MolecularWeight: 629.697313

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3F)C(=O)[O-])NC(=O)N4CCCCCC4.[Na+]

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC=C3F)C(=O)[O-])NC(=O)N4CCCCCC4.[Na+]

InChI

InChI=1S/C33H42FN5O5.Na/c1-21(2)17-27(38-33(44)39-15-9-3-4-10-16-39)30(40)36-28(19-23-20-35-26-14-8-6-12-24(23)26)31(41)37-29(32(42)43)18-22-11-5-7-13-25(22)34;/h5-8,11-14,20-21,27-29,35H,3-4,9-10,15-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,44)(H,42,43);/q;+1/p-1/t27-,28+,29+;/m0./s1