(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C247H329N35O50S12 — CID 161358705

IUPAC(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNc1cccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)c1.CNc1ccccc1CN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.CSc1cccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)c1.CSc1ccccc1CN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4ccc(N)cc4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4cccc(N)c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4ccccc4N)C3)[C@H](C)[C@H]12.Cc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)cc1.Cc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)cc1.Cc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)cc1
InChIInChI=1S/2C25H34N4O5S.2C25H33N3O5S2.3C25H33N3O5S.3C24H32N4O5S/c1-13-20-19(14(2)30)24(32)29(20)21(25(33)34)22(13)35-17-10-18(23(31)27(4)5)28(12-17)11-15-7-6-8-16(9-15)26-3;1-13-20-19(14(2)30)24(32)29(20)21(25(33)34)22(13)35-16-10-18(23(31)27(4)5)28(12-16)11-15-8-6-7-9-17(15)26-3;1-13-20-19(14(2)29)24(31)28(20)21(25(32)33)22(13)35-17-10-18(23(30)26(3)4)27(12-17)11-15-7-6-8-16(9-15)34-5;1-13-20-19(14(2)29)24(31)28(20)21(25(32)33)22(13)35-16-10-17(23(30)26(3)4)27(12-16)11-15-8-6-7-9-18(15)34-5;3*1-13-6-8-16(9-7-13)11-27-12-17(10-18(27)23(30)26(4)5)34-22-14(2)20-19(15(3)29)24(31)28(20)21(22)25(32)33;1-12-19-18(13(2)29)23(31)28(19)20(24(32)33)21(12)34-16-9-17(22(30)26(3)4)27(11-16)10-14-5-7-15(25)8-6-14;1-12-19-18(13(2)29)23(31)28(19)20(24(32)33)21(12)34-16-9-17(22(30)26(3)4)27(11-16)10-14-6-5-7-15(25)8-14;1-12-19-18(13(2)29)23(31)28(19)20(24(32)33)21(12)34-15-9-17(22(30)26(3)4)27(11-15)10-14-7-5-6-8-16(14)25/h6-9,13-14,17-20,26,30H,10-12H2,1-5H3,(H,33,34);6-9,13-14,16,18-20,26,30H,10-12H2,1-5H3,(H,33,34);6-9,13-14,17-20,29H,10-12H2,1-5H3,(H,32,33);6-9,13-14,16-17,19-20,29H,10-12H2,1-5H3,(H,32,33);3*6-9,14-15,17-20,29H,10-12H2,1-5H3,(H,32,33);2*5-8,12-13,16-19,29H,9-11,25H2,1-4H3,(H,32,33);5-8,12-13,15,17-19,29H,9-11,25H2,1-4H3,(H,32,33)/t13-,14-,17+,18+,19-,20-;13-,14-,16+,18+,19-,20-;13-,14-,17+,18+,19-,20-;13-,14-,16+,17+,19-,20-;3*14-,15-,17+,18+,19-,20-;2*12-,13-,16+,17+,18-,19-;12-,13-,15+,17+,18-,19-/m1111111111/s1
InChIKeyVOWRKNCZUVLKGS-BVHGTPQMSA-N
MW4973.35 g/mol
LogP17.25
Rot. Bonds74

About (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 161358705) has the molecular formula C247H329N35O50S12 and a molecular weight of 4973.35 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID161358705
Molecular FormulaC247H329N35O50S12
Molecular Weight4973.35 g/mol
Exact Mass4969.09
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNc1cccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)c1.CNc1ccccc1CN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.CSc1cccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)c1.CSc1ccccc1CN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4ccc(N)cc4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4cccc(N)c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4ccccc4N)C3)[C@H](C)[C@H]12.Cc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)cc1.Cc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)cc1.Cc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)cc1
InChIInChI=1S/2C25H34N4O5S.2C25H33N3O5S2.3C25H33N3O5S.3C24H32N4O5S/c1-13-20-19(14(2)30)24(32)29(20)21(25(33)34)22(13)35-17-10-18(23(31)27(4)5)28(12-17)11-15-7-6-8-16(9-15)26-3;1-13-20-19(14(2)30)24(32)29(20)21(25(33)34)22(13)35-16-10-18(23(31)27(4)5)28(12-16)11-15-8-6-7-9-17(15)26-3;1-13-20-19(14(2)29)24(31)28(20)21(25(32)33)22(13)35-17-10-18(23(30)26(3)4)27(12-17)11-15-7-6-8-16(9-15)34-5;1-13-20-19(14(2)29)24(31)28(20)21(25(32)33)22(13)35-16-10-17(23(30)26(3)4)27(12-16)11-15-8-6-7-9-18(15)34-5;3*1-13-6-8-16(9-7-13)11-27-12-17(10-18(27)23(30)26(4)5)34-22-14(2)20-19(15(3)29)24(31)28(20)21(22)25(32)33;1-12-19-18(13(2)29)23(31)28(19)20(24(32)33)21(12)34-16-9-17(22(30)26(3)4)27(11-16)10-14-5-7-15(25)8-6-14;1-12-19-18(13(2)29)23(31)28(19)20(24(32)33)21(12)34-16-9-17(22(30)26(3)4)27(11-16)10-14-6-5-7-15(25)8-14;1-12-19-18(13(2)29)23(31)28(19)20(24(32)33)21(12)34-15-9-17(22(30)26(3)4)27(11-15)10-14-7-5-6-8-16(14)25/h6-9,13-14,17-20,26,30H,10-12H2,1-5H3,(H,33,34);6-9,13-14,16,18-20,26,30H,10-12H2,1-5H3,(H,33,34);6-9,13-14,17-20,29H,10-12H2,1-5H3,(H,32,33);6-9,13-14,16-17,19-20,29H,10-12H2,1-5H3,(H,32,33);3*6-9,14-15,17-20,29H,10-12H2,1-5H3,(H,32,33);2*5-8,12-13,16-19,29H,9-11,25H2,1-4H3,(H,32,33);5-8,12-13,15,17-19,29H,9-11,25H2,1-4H3,(H,32,33)/t13-,14-,17+,18+,19-,20-;13-,14-,16+,18+,19-,20-;13-,14-,17+,18+,19-,20-;13-,14-,16+,17+,19-,20-;3*14-,15-,17+,18+,19-,20-;2*12-,13-,16+,17+,18-,19-;12-,13-,15+,17+,18-,19-/m1111111111/s1
InChIKeyVOWRKNCZUVLKGS-BVHGTPQMSA-N
XLogP17.25
TPSA1116.02 Ų
H-Bond Donors25
H-Bond Acceptors67
Rotatable Bonds74
Heavy Atoms344
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004973.35
LogP ≤ 517.25
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1067

Analyze (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062730
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062435
(4R,5S,6S)-3-[(3S,5S)-1-[(2-acetamidophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-acetamidophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[2-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[3-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;bis((4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)
CID 159432934
(4R,5S,6S)-3-[(3S,5S)-1-[(2-acetamidophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-acetamidophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(2-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[[2-(dimethylamino)phenyl]methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[[3-(dimethylamino)phenyl]methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-formamidophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;bis((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)
CID 158668703
(4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 169433406
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062498
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062655
(4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70878175
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842584
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062478
(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062662
(4R,5S,6S)-3-[(3S,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88559467

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 161358705) is (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNc1cccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)c1.CNc1ccccc1CN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.CSc1cccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)c1.CSc1ccccc1CN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4ccc(N)cc4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4cccc(N)c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(Cc4ccccc4N)C3)[C@H](C)[C@H]12.Cc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)cc1.Cc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)cc1.Cc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2C(=O)N(C)C)cc1.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is VOWRKNCZUVLKGS-BVHGTPQMSA-N. The full InChI is InChI=1S/2C25H34N4O5S.2C25H33N3O5S2.3C25H33N3O5S.3C24H32N4O5S/c1-13-20-19(14(2)30)24(32)29(20)21(25(33)34)22(13)35-17-10-18(23(31)27(4)5)28(12-17)11-15-7-6-8-16(9-15)26-3;1-13-20-19(14(2)30)24(32)29(20)21(25(33)34)22(13)35-16-10-18(23(31)27(4)5)28(12-16)11-15-8-6-7-9-17(15)26-3;1-13-20-19(14(2)29)24(31)28(20)21(25(32)33)22(13)35-17-10-18(23(30)26(3)4)27(12-17)11-15-7-6-8-16(9-15)34-5;1-13-20-19(14(2)29)24(31)28(20)21(25(32)33)22(13)35-16-10-17(23(30)26(3)4)27(12-16)11-15-8-6-7-9-18(15)34-5;3*1-13-6-8-16(9-7-13)11-27-12-17(10-18(27)23(30)26(4)5)34-22-14(2)20-19(15(3)29)24(31)28(20)21(22)25(32)33;1-12-19-18(13(2)29)23(31)28(19)20(24(32)33)21(12)34-16-9-17(22(30)26(3)4)27(11-16)10-14-5-7-15(25)8-6-14;1-12-19-18(13(2)29)23(31)28(19)20(24(32)33)21(12)34-16-9-17(22(30)26(3)4)27(11-16)10-14-6-5-7-15(25)8-14;1-12-19-18(13(2)29)23(31)28(19)20(24(32)33)21(12)34-15-9-17(22(30)26(3)4)27(11-15)10-14-7-5-6-8-16(14)25/h6-9,13-14,17-20,26,30H,10-12H2,1-5H3,(H,33,34);6-9,13-14,16,18-20,26,30H,10-12H2,1-5H3,(H,33,34);6-9,13-14,17-20,29H,10-12H2,1-5H3,(H,32,33);6-9,13-14,16-17,19-20,29H,10-12H2,1-5H3,(H,32,33);3*6-9,14-15,17-20,29H,10-12H2,1-5H3,(H,32,33);2*5-8,12-13,16-19,29H,9-11,25H2,1-4H3,(H,32,33);5-8,12-13,15,17-19,29H,9-11,25H2,1-4H3,(H,32,33)/t13-,14-,17+,18+,19-,20-;13-,14-,16+,18+,19-,20-;13-,14-,17+,18+,19-,20-;13-,14-,16+,17+,19-,20-;3*14-,15-,17+,18+,19-,20-;2*12-,13-,16+,17+,18-,19-;12-,13-,15+,17+,18-,19-/m1111111111/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 4973.35 g/mol, XLogP of 17.25, 74 rotatable bonds, 25 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[2-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[[3-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;tris((4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 161358705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).