(2S,5R,6R)-6-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-(dipropylsulfamoyl)benzoic acid; trihydrate

Systemtic Name: (2S,5R,6R)-6-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-(dipropylsulfamoyl)benzoic acid; trihydrate Openeye Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-(dipropylsulfamoyl)benzoic acid; trihydrate CAS Name: (2S,5R,6R)-6-[[(2R)-2-amino-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-(dipropylsulfamoyl)benzoic acid; trihydrate IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-(dipropylsulfamoyl)benzoic acid; trihydrate Traditional Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 4-(dipropylsulfamoyl)benzoic acid; trihydrate Formula: C29H44N4O11S2 MolecularWeight: 688.80986

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O

Isomeric SMILES

CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.O.O.O

InChI

InChI=1S/C16H19N3O4S.C13H19NO4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-8H,3-4,9-10H2,1-2H3,(H,15,16);3*1H2/t9-,10-,11+,14-;;;;/m1..../s1