(4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C34H43N4O6S+ — CID 54526566

About (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 54526566) has the molecular formula C34H43N4O6S+ and a molecular weight of 635.81 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 54526566
• Molecular Formula: C34H43N4O6S+
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.29
• IUPAC Name: (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5c(CC[N+]67CC[N+](C8CCCC8)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12
• InChI: InChI=1S/C34H43N4O6S/c1-21-26(32(34(41)42)36-31(21)29(22(2)39)33(36)40)20-35-27-9-5-8-25-23(10-11-28(30(25)27)45(35,43)44)12-13-37-14-17-38(18-15-37,19-16-37)24-6-3-4-7-24/h5,8-11,21-22,24,29,31,39H,3-4,6-7,12-20H2,1-2H3/q+1/t21-,22+,29+,31+,37?,38?/m0/s1
• InChIKey: YTNDRHMGOUBXAZ-QKXABIHMSA-N
• XLogP: 1.36
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
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-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 54526566) is (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5c(CC[N+]67CC[N+](C8CCCC8)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YTNDRHMGOUBXAZ-QKXABIHMSA-N. The full InChI is InChI=1S/C34H43N4O6S/c1-21-26(32(34(41)42)36-31(21)29(22(2)39)33(36)40)20-35-27-9-5-8-25-23(10-11-28(30(25)27)45(35,43)44)12-13-37-14-17-38(18-15-37,19-16-37)24-6-3-4-7-24/h5,8-11,21-22,24,29,31,39H,3-4,6-7,12-20H2,1-2H3/q+1/t21-,22+,29+,31+,37?,38?/m0/s1.

What are the key properties of (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 635.81 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[[9-[2-(4-cyclopentyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54526566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).