(4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate

C38H45N4O8+ — CID 59965527

About (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate

(4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate (PubChem CID 59965527) has the molecular formula C38H45N4O8+ and a molecular weight of 685.80 g/mol. Its IUPAC name is (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate.

Molecular Properties

• Compound Name: (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate
• PubChem CID: 59965527
• Molecular Formula: C38H45N4O8+
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.32
• IUPAC Name: (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate
• SMILES: COC(=O)/C=C1/c2cc(CCC[N+]34CC[N+](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/C38H44N4O8/c1-22-29(36(38(47)48)40-35(22)33(23(2)43)37(40)46)21-50-30-8-4-7-25-28(19-32(45)49-3)27-18-24(9-10-26(27)34(25)30)6-5-11-41-12-15-42(16-13-41,17-14-41)20-31(39)44/h4,7-10,18-19,22-23,33,35,43H,5-6,11-17,20-21H2,1-3H3,(H-2,39,44,47,48)/p+1/b28-19+/t22-,23?,33?,35?,41?,42?/m0/s1
• InChIKey: JVWLFMDXYGEQOC-PQASOIDDSA-O
• XLogP: 0.59
• TPSA: 159.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate?

The IUPAC name of (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate (CID 59965527) is (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate.

What is the SMILES notation for (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate?

The canonical SMILES for (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate is COC(=O)/C=C1/c2cc(CCC[N+]34CC[N+](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-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate?

The InChIKey is JVWLFMDXYGEQOC-PQASOIDDSA-O. The full InChI is InChI=1S/C38H44N4O8/c1-22-29(36(38(47)48)40-35(22)33(23(2)43)37(40)46)21-50-30-8-4-7-25-28(19-32(45)49-3)27-18-24(9-10-26(27)34(25)30)6-5-11-41-12-15-42(16-13-41,17-14-41)20-31(39)44/h4,7-10,18-19,22-23,33,35,43H,5-6,11-17,20-21H2,1-3H3,(H-2,39,44,47,48)/p+1/b28-19+/t22-,23?,33?,35?,41?,42?/m0/s1.

What are the key properties of (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate?

(4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate has a molecular weight of 685.80 g/mol, XLogP of 0.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-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-carboxylate is sourced from PubChem (CID 59965527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).