(4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-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

C34H47N5O6S+2 — CID 59894878

About (4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-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-(5-azaniumylpentyl)-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 59894878) has the molecular formula C34H47N5O6S+2 and a molecular weight of 653.85 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-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-(5-azaniumylpentyl)-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: 59894878
• Molecular Formula: C34H47N5O6S+2
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.32
• IUPAC Name: (4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-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+](CCCCC[NH3+])(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12
• InChI: InChI=1S/C34H46N5O6S/c1-22-26(32(34(42)43)37-31(22)29(23(2)40)33(37)41)21-36-27-8-6-7-25-24(9-10-28(30(25)27)46(36,44)45)11-14-39-18-15-38(16-19-39,17-20-39)13-5-3-4-12-35/h6-10,22-23,29,31,40H,3-5,11-21,35H2,1-2H3/q+1/p+1/t22-,23+,29+,31+,38?,39?/m0/s1
• InChIKey: IYJXAXOSPFEMBR-ZYKAODOHSA-O
• XLogP: -0.17
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-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-(5-azaniumylpentyl)-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 59894878) is (4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-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-(5-azaniumylpentyl)-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-(5-azaniumylpentyl)-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+](CCCCC[NH3+])(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-(5-azaniumylpentyl)-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 IYJXAXOSPFEMBR-ZYKAODOHSA-O. The full InChI is InChI=1S/C34H46N5O6S/c1-22-26(32(34(42)43)37-31(22)29(23(2)40)33(37)41)21-36-27-8-6-7-25-24(9-10-28(30(25)27)46(36,44)45)11-14-39-18-15-38(16-19-39,17-20-39)13-5-3-4-12-35/h6-10,22-23,29,31,40H,3-5,11-21,35H2,1-2H3/q+1/p+1/t22-,23+,29+,31+,38?,39?/m0/s1.

What are the key properties of (4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-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-(5-azaniumylpentyl)-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 653.85 g/mol, XLogP of -0.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[[9-[2-[4-(5-azaniumylpentyl)-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 59894878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).