(5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C33H28N3O5+ — CID 14996505

About (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14996505) has the molecular formula C33H28N3O5+ and a molecular weight of 546.60 g/mol. Its IUPAC name is (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 14996505
• Molecular Formula: C33H28N3O5+
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.20
• IUPAC Name: (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3cc(C[n+]5ccn(Cc6ccccc6)c5)ccc3C4=O)C[C@H]12
• InChI: InChI=1S/C33H27N3O5/c1-19(37)29-28-15-25(30(33(40)41)36(28)32(29)39)22-8-10-24-27(14-22)26-13-21(7-9-23(26)31(24)38)17-35-12-11-34(18-35)16-20-5-3-2-4-6-20/h2-14,18-19,28-29,37H,15-17H2,1H3/p+1/t19-,28-,29-/m1/s1
• InChIKey: PMVDQJWYAOPYNE-QXVHYRRESA-O
• XLogP: 3.49
• TPSA: 103.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14996505) is (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3cc(C[n+]5ccn(Cc6ccccc6)c5)ccc3C4=O)C[C@H]12.

What is the InChIKey of (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is PMVDQJWYAOPYNE-QXVHYRRESA-O. The full InChI is InChI=1S/C33H27N3O5/c1-19(37)29-28-15-25(30(33(40)41)36(28)32(29)39)22-8-10-24-27(14-22)26-13-21(7-9-23(26)31(24)38)17-35-12-11-34(18-35)16-20-5-3-2-4-6-20/h2-14,18-19,28-29,37H,15-17H2,1H3/p+1/t19-,28-,29-/m1/s1.

What are the key properties of (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 546.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[6-[(3-benzylimidazol-1-ium-1-yl)methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14996505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).