(4R,5S,6S)-3-[(3S,5R)-5-[4-(2-azanylethyl)phenyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Systemtic Name: (4R,5S,6S)-3-[(3S,5R)-5-[4-(2-azanylethyl)phenyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Openeye Name: (4R,5S,6S)-3-[(3S,5R)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid CAS Name: (4R,5S,6S)-3-[[(3S,5R)-5-[4-(2-aminoethyl)phenyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name: (4R,5S,6S)-3-[(3S,5R)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Traditional Name: (4R,5S,6S)-3-[[(3S,5R)-5-[4-(2-aminoethyl)phenyl]pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C22H29N3O4S MolecularWeight: 431.54836

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C4=CC=C(C=C4)CCN)C(=O)O)C(C)O

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@@H](NC3)C4=CC=C(C=C4)CCN)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C22H29N3O4S/c1-11-18-17(12(2)26)21(27)25(18)19(22(28)29)20(11)30-15-9-16(24-10-15)14-5-3-13(4-6-14)7-8-23/h3-6,11-12,15-18,24,26H,7-10,23H2,1-2H3,(H,28,29)/t11-,12-,15+,16-,17-,18-/m1/s1