(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H23N4O5+ — CID 14996481

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14996481) has the molecular formula C26H23N4O5+ and a molecular weight of 471.49 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 14996481
• Molecular Formula: C26H23N4O5+
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.17
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-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(c3cc(C[n+]4cnn(C)c4)c4c(c3)-c3ccccc3C4=O)C[C@H]12
• InChI: InChI=1S/C26H22N4O5/c1-13(31)21-20-9-18(23(26(34)35)30(20)25(21)33)14-7-15(10-29-11-27-28(2)12-29)22-19(8-14)16-5-3-4-6-17(16)24(22)32/h3-8,11-13,20-21,31H,9-10H2,1-2H3/p+1/t13-,20-,21-/m1/s1
• InChIKey: ZHUCWVKHSAXQRM-OBVPDXSSSA-O
• XLogP: 1.37
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14996481) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-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(c3cc(C[n+]4cnn(C)c4)c4c(c3)-c3ccccc3C4=O)C[C@H]12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ZHUCWVKHSAXQRM-OBVPDXSSSA-O. The full InChI is InChI=1S/C26H22N4O5/c1-13(31)21-20-9-18(23(26(34)35)30(20)25(21)33)14-7-15(10-29-11-27-28(2)12-29)22-19(8-14)16-5-3-4-6-17(16)24(22)32/h3-8,11-13,20-21,31H,9-10H2,1-2H3/p+1/t13-,20-,21-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 471.49 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[(1-methyl-1,2,4-triazol-4-ium-4-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14996481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).