(4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride

C32H35ClN4O6 — CID 140880757

About (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride

(4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride (PubChem CID 140880757) has the molecular formula C32H35ClN4O6 and a molecular weight of 607.11 g/mol. Its IUPAC name is (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
• PubChem CID: 140880757
• Molecular Formula: C32H35ClN4O6
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.22
• IUPAC Name: (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
• SMILES: Cc1cc(C2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)cc2c1C(=O)c1cc([N+]34CC[N+](CC(N)=O)(CC3)CC4)ccc1-2.[Cl-]
• InChI: InChI=1S/C32H34N4O6.ClH/c1-16-12-19(26-17(2)28-27(18(3)37)31(40)34(28)29(26)32(41)42)13-22-21-5-4-20(14-23(21)30(39)25(16)22)36-9-6-35(7-10-36,8-11-36)15-24(33)38;/h4-5,12-14,17-18,27-28,37H,6-11,15H2,1-3H3,(H-2,33,38,41,42);1H/t17-,18+,27+,28+,35?,36?;/m0./s1
• InChIKey: OXVFPPYBXFGADK-BLNZHTMDSA-N
• XLogP: -2.83
• TPSA: 140.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

The IUPAC name of (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride (CID 140880757) is (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride.

What is the SMILES notation for (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

The canonical SMILES for (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride is Cc1cc(C2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)cc2c1C(=O)c1cc([N+]34CC[N+](CC(N)=O)(CC3)CC4)ccc1-2.[Cl-].

What is the InChIKey of (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

The InChIKey is OXVFPPYBXFGADK-BLNZHTMDSA-N. The full InChI is InChI=1S/C32H34N4O6.ClH/c1-16-12-19(26-17(2)28-27(18(3)37)31(40)34(28)29(26)32(41)42)13-22-21-5-4-20(14-23(21)30(39)25(16)22)36-9-6-35(7-10-36,8-11-36)15-24(33)38;/h4-5,12-14,17-18,27-28,37H,6-11,15H2,1-3H3,(H-2,33,38,41,42);1H/t17-,18+,27+,28+,35?,36?;/m0./s1.

What are the key properties of (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride?

(4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride has a molecular weight of 607.11 g/mol, XLogP of -2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[7-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-1-methyl-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride is sourced from PubChem (CID 140880757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).