(4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C37H42N3O8+ — CID 91146852

About (4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 91146852) has the molecular formula C37H42N3O8+ and a molecular weight of 656.76 g/mol. Its IUPAC name is (4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 91146852
• Molecular Formula: C37H42N3O8+
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.30
• IUPAC Name: (4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: COC(=O)C=C1c2cc(C[N+]34CCC(CC(N)=O)(CC3)CC4)ccc2-c2c(OCC3=C(C(=O)O)N4C(=O)C(C(C)O)C4[C@H]3C)cccc21
• InChI: InChI=1S/C37H41N3O8/c1-20-27(34(36(45)46)39-33(20)31(21(2)41)35(39)44)19-48-28-6-4-5-23-26(16-30(43)47-3)25-15-22(7-8-24(25)32(23)28)18-40-12-9-37(10-13-40,11-14-40)17-29(38)42/h4-8,15-16,20-21,31,33,41H,9-14,17-19H2,1-3H3,(H2-,38,42,45,46)/p+1/t20-,21?,31?,33?,37?,40?/m0/s1
• InChIKey: ZTYJSRYHXHBWRS-RUMHOFGBSA-O
• XLogP: 3.22
• TPSA: 156.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 91146852) is (4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COC(=O)C=C1c2cc(C[N+]34CCC(CC(N)=O)(CC3)CC4)ccc2-c2c(OCC3=C(C(=O)O)N4C(=O)C(C(C)O)C4[C@H]3C)cccc21.

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

The InChIKey is ZTYJSRYHXHBWRS-RUMHOFGBSA-O. The full InChI is InChI=1S/C37H41N3O8/c1-20-27(34(36(45)46)39-33(20)31(21(2)41)35(39)44)19-48-28-6-4-5-23-26(16-30(43)47-3)25-15-22(7-8-24(25)32(23)28)18-40-12-9-37(10-13-40,11-14-40)17-29(38)42/h4-8,15-16,20-21,31,33,41H,9-14,17-19H2,1-3H3,(H2-,38,42,45,46)/p+1/t20-,21?,31?,33?,37?,40?/m0/s1.

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

(4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 656.76 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[[7-[[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 91146852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).