3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C34H43N3O6S — CID 21340690

About 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 21340690) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 g/mol. Its IUPAC name is 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 21340690
• Molecular Formula: C34H43N3O6S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.29
• IUPAC Name: 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(CN3c4cccc5cc(CCC67CCC(CCCN)(CC6)CC7)cc(c45)S3(=O)=O)C(C)C12
• InChI: InChI=1S/C34H43N3O6S/c1-20-24(30(32(40)41)37-29(20)27(21(2)38)31(37)39)19-36-25-6-3-5-23-17-22(18-26(28(23)25)44(36,42)43)7-9-34-13-10-33(11-14-34,12-15-34)8-4-16-35/h3,5-6,17-18,20-21,27,29,38H,4,7-16,19,35H2,1-2H3,(H,40,41)
• InChIKey: JJLBRCXKKMWMLP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 21340690) is 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(CN3c4cccc5cc(CCC67CCC(CCCN)(CC6)CC7)cc(c45)S3(=O)=O)C(C)C12.

What is the InChIKey of 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is JJLBRCXKKMWMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O6S/c1-20-24(30(32(40)41)37-29(20)27(21(2)38)31(37)39)19-36-25-6-3-5-23-17-22(18-26(28(23)25)44(36,42)43)7-9-34-13-10-33(11-14-34,12-15-34)8-4-16-35/h3,5-6,17-18,20-21,27,29,38H,4,7-16,19,35H2,1-2H3,(H,40,41).

What are the key properties of 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 621.80 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10-[2-[4-(3-aminopropyl)-1-bicyclo[2.2.2]octanyl]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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 21340690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).