(4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-(2-azanylethyl)pyrrolidin-1-yl]carbonylpyrrolidin-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,5S)-5-[(3S)-3-(2-azanylethyl)pyrrolidin-1-yl]carbonylpyrrolidin-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,5S)-5-[(3S)-3-(2-aminoethyl)pyrrolidine-1-carbonyl]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,5S)-5-[[(3S)-3-(2-aminoethyl)-1-pyrrolidinyl]-oxomethyl]-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,5S)-5-[(3S)-3-(2-aminoethyl)pyrrolidine-1-carbonyl]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,5S)-5-[(3S)-3-(2-aminoethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C21H32N4O5S MolecularWeight: 452.56758

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N4CCC(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)C(=O)N4CC[C@@H](C4)CCN)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C21H32N4O5S/c1-10-16-15(11(2)26)20(28)25(16)17(21(29)30)18(10)31-13-7-14(23-8-13)19(27)24-6-4-12(9-24)3-5-22/h10-16,23,26H,3-9,22H2,1-2H3,(H,29,30)/t10-,11-,12+,13+,14+,15-,16-/m1/s1