(4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H36N4O5S — CID 11519521

About (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11519521) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 11519521
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CS/C(N)=N\CC[N+](C)(C)Cc1cccc2c(OCC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cccc12
• InChI: InChI=1S/C28H36N4O5S/c1-16-21(25(27(35)36)31-24(16)23(17(2)33)26(31)34)15-37-22-11-7-9-19-18(8-6-10-20(19)22)14-32(3,4)13-12-30-28(29)38-5/h6-11,16-17,23-24,33H,12-15H2,1-5H3,(H2-,29,30,35,36)/t16-,17+,23+,24+/m0/s1
• InChIKey: SCSFNDFKFVCSSP-SMGXNKOPSA-N
• XLogP: 1.33
• TPSA: 128.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11519521) is (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CS/C(N)=N\CC[N+](C)(C)Cc1cccc2c(OCC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cccc12.

What is the InChIKey of (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is SCSFNDFKFVCSSP-SMGXNKOPSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-16-21(25(27(35)36)31-24(16)23(17(2)33)26(31)34)15-37-22-11-7-9-19-18(8-6-10-20(19)22)14-32(3,4)13-12-30-28(29)38-5/h6-11,16-17,23-24,33H,12-15H2,1-5H3,(H2-,29,30,35,36)/t16-,17+,23+,24+/m0/s1.

What are the key properties of (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 540.69 g/mol, XLogP of 1.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[[5-[[2-[[amino(methylsulfanyl)methylidene]amino]ethyl-dimethylazaniumyl]methyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11519521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).