(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C37H39N5O6+2 — CID 101041269

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 101041269) has the molecular formula C37H39N5O6+2 and a molecular weight of 649.75 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 101041269
• Molecular Formula: C37H39N5O6+2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.29
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-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)C(=O)c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccccn7)(CC5)CC6)cc3-4)[C@H](C)[C@H]12
• InChI: InChI=1S/C37H37N5O6/c1-21-31(34(37(47)48)40-33(21)32(22(2)43)36(40)46)24-7-9-25-27-17-23(6-8-26(27)35(45)28(25)18-24)19-41-11-14-42(15-12-41,16-13-41)20-30(44)39-29-5-3-4-10-38-29/h3-10,17-18,21-22,32-33,43H,11-16,19-20H2,1-2H3/p+2/t21-,22+,32+,33+,41?,42?/m0/s1
• InChIKey: XVZMECFMCSXDNZ-AUHWNRANSA-P
• XLogP: 2.75
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
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)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 101041269) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-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)C(=O)c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccccn7)(CC5)CC6)cc3-4)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is XVZMECFMCSXDNZ-AUHWNRANSA-P. The full InChI is InChI=1S/C37H37N5O6/c1-21-31(34(37(47)48)40-33(21)32(22(2)43)36(40)46)24-7-9-25-27-17-23(6-8-26(27)35(45)28(25)18-24)19-41-11-14-42(15-12-41,16-13-41)20-30(44)39-29-5-3-4-10-38-29/h3-10,17-18,21-22,32-33,43H,11-16,19-20H2,1-2H3/p+2/t21-,22+,32+,33+,41?,42?/m0/s1.

What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 649.75 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[9-oxo-6-[[4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]fluoren-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 101041269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).