3-[4-[(5-bromanyl-2-methylsulfanyl-pyrimidin-4-yl)carbonylamino]phenyl]-2-[(2-ethyl-2-pyrrolidin-1-ylcarbonyl-butanoyl)amino]propanoic acid

Systemtic Name: 3-[4-[(5-bromanyl-2-methylsulfanyl-pyrimidin-4-yl)carbonylamino]phenyl]-2-[(2-ethyl-2-pyrrolidin-1-ylcarbonyl-butanoyl)amino]propanoic acid Openeye Name: 3-[4-[(5-bromo-2-methylsulfanyl-pyrimidine-4-carbonyl)amino]phenyl]-2-[[2-ethyl-2-(pyrrolidine-1-carbonyl)butanoyl]amino]propanoic acid CAS Name: 3-[4-[[[5-bromo-2-(methylthio)-4-pyrimidinyl]-oxomethyl]amino]phenyl]-2-[[2-ethyl-1-oxo-2-[oxo(1-pyrrolidinyl)methyl]butyl]amino]propanoic acid IUPAC Name: 3-[4-[(5-bromo-2-methylsulfanylpyrimidine-4-carbonyl)amino]phenyl]-2-[[2-ethyl-2-(pyrrolidine-1-carbonyl)butanoyl]amino]propanoic acid Traditional Name: 3-[4-[[5-bromo-2-(methylthio)pyrimidine-4-carbonyl]amino]phenyl]-2-[[2-ethyl-2-(pyrrolidine-1-carbonyl)butanoyl]amino]propionic acid Formula: C26H32BrN5O5S MolecularWeight: 606.53178

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C(=O)NC(CC1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2Br)SC)C(=O)O)C(=O)N3CCCC3

Isomeric SMILES

CCC(CC)(C(=O)NC(CC1=CC=C(C=C1)NC(=O)C2=NC(=NC=C2Br)SC)C(=O)O)C(=O)N3CCCC3

InChI

InChI=1S/C26H32BrN5O5S/c1-4-26(5-2,24(37)32-12-6-7-13-32)23(36)30-19(22(34)35)14-16-8-10-17(11-9-16)29-21(33)20-18(27)15-28-25(31-20)38-3/h8-11,15,19H,4-7,12-14H2,1-3H3,(H,29,33)(H,30,36)(H,34,35)