(4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C36H41N3O7 — CID 59965495

About (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59965495) has the molecular formula C36H41N3O7 and a molecular weight of 627.74 g/mol. Its IUPAC name is (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59965495
• Molecular Formula: C36H41N3O7
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.29
• IUPAC Name: (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)[O-])=C(COc3cccc4c3-c3ccc(CCC[N+]56CCC(CC(N)=O)(CC5)CC6)cc3C4=O)[C@H](C)C12
• InChI: InChI=1S/C36H41N3O7/c1-20-26(32(35(44)45)38-31(20)29(21(2)40)34(38)43)19-46-27-7-3-6-24-30(27)23-9-8-22(17-25(23)33(24)42)5-4-13-39-14-10-36(11-15-39,12-16-39)18-28(37)41/h3,6-9,17,20-21,29,31,40H,4-5,10-16,18-19H2,1-2H3,(H2-,37,41,44,45)/t20-,21?,29?,31?,36?,39?/m0/s1
• InChIKey: AUQZNBUKKXSTBW-URUGKNSPSA-N
• XLogP: 1.95
• TPSA: 150.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59965495) is (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)[O-])=C(COc3cccc4c3-c3ccc(CCC[N+]56CCC(CC(N)=O)(CC5)CC6)cc3C4=O)[C@H](C)C12.

What is the InChIKey of (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is AUQZNBUKKXSTBW-URUGKNSPSA-N. The full InChI is InChI=1S/C36H41N3O7/c1-20-26(32(35(44)45)38-31(20)29(21(2)40)34(38)43)19-46-27-7-3-6-24-30(27)23-9-8-22(17-25(23)33(24)42)5-4-13-39-14-10-36(11-15-39,12-16-39)18-28(37)41/h3,6-9,17,20-21,29,31,40H,4-5,10-16,18-19H2,1-2H3,(H2-,37,41,44,45)/t20-,21?,29?,31?,36?,39?/m0/s1.

What are the key properties of (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 627.74 g/mol, XLogP of 1.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59965495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).