(4R,5S,6S)-3-[(3S,5R)-5-[2-[(2-azanyl-2-oxidanylidene-ethyl)-methyl-amino]ethyl]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-[2-[(2-azanyl-2-oxidanylidene-ethyl)-methyl-amino]ethyl]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-[2-[(2-amino-2-oxo-ethyl)-methyl-amino]ethyl]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-[2-[(2-amino-2-oxoethyl)-methylamino]ethyl]-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-[2-[(2-amino-2-oxoethyl)-methylamino]ethyl]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-[2-[(2-amino-2-keto-ethyl)-methyl-amino]ethyl]pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C19H30N4O5S MolecularWeight: 426.5303

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)CCN(C)CC(=O)N)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)CCN(C)CC(=O)N)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C19H30N4O5S/c1-9-15-14(10(2)24)18(26)23(15)16(19(27)28)17(9)29-12-6-11(21-7-12)4-5-22(3)8-13(20)25/h9-12,14-15,21,24H,4-8H2,1-3H3,(H2,20,25)(H,27,28)/t9-,10-,11-,12+,14-,15-/m1/s1