2-[[2-azanyl-3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]amino]-6-(methylcarbamothioylamino)hexanoic acid

Systemtic Name: 2-[[2-azanyl-3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]amino]-6-(methylcarbamothioylamino)hexanoic acid Openeye Name: 2-[[2-amino-3-(4-morpholinosulfonylphenyl)propanoyl]amino]-6-(methylcarbamothioylamino)hexanoic acid CAS Name: 2-[[2-amino-3-[4-(4-morpholinylsulfonyl)phenyl]-1-oxopropyl]amino]-6-[[methylamino(sulfanylidene)methyl]amino]hexanoic acid IUPAC Name: 2-[[2-amino-3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]amino]-6-(methylcarbamothioylamino)hexanoic acid Traditional Name: 2-[[2-amino-3-(4-morpholinosulfonylphenyl)propanoyl]amino]-6-(methylthiocarbamoylamino)hexanoic acid Formula: C21H33N5O6S2 MolecularWeight: 515.64662

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)NCCCCC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)N

Isomeric SMILES

CNC(=S)NCCCCC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)N

InChI

InChI=1S/C21H33N5O6S2/c1-23-21(33)24-9-3-2-4-18(20(28)29)25-19(27)17(22)14-15-5-7-16(8-6-15)34(30,31)26-10-12-32-13-11-26/h5-8,17-18H,2-4,9-14,22H2,1H3,(H,25,27)(H,28,29)(H2,23,24,33)