(4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C33H44N6O7S+2 — CID 59894867

About (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 59894867) has the molecular formula C33H44N6O7S+2 and a molecular weight of 668.82 g/mol. Its IUPAC name is (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 59894867
• Molecular Formula: C33H44N6O7S+2
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.30
• IUPAC Name: (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(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(CN3c4cccc5c(CC[N+]67CC[N+](CC(=O)NCCN)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)C12
• InChI: InChI=1S/C33H42N6O7S/c1-20-24(31(33(43)44)37-30(20)28(21(2)40)32(37)42)18-36-25-5-3-4-23-22(6-7-26(29(23)25)47(36,45)46)8-11-38-12-15-39(16-13-38,17-14-38)19-27(41)35-10-9-34/h3-7,20-21,28,30,40H,8-19,34H2,1-2H3/p+2/t20-,21?,28?,30?,38?,39?/m0/s1
• InChIKey: DDHAJCJKCWCJNU-NZFZETICSA-P
• XLogP: -0.18
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 59894867) is (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(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(CN3c4cccc5c(CC[N+]67CC[N+](CC(=O)NCCN)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)C12.

What is the InChIKey of (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is DDHAJCJKCWCJNU-NZFZETICSA-P. The full InChI is InChI=1S/C33H42N6O7S/c1-20-24(31(33(43)44)37-30(20)28(21(2)40)32(37)42)18-36-25-5-3-4-23-22(6-7-26(29(23)25)47(36,45)46)8-11-38-12-15-39(16-13-38,17-14-38)19-27(41)35-10-9-34/h3-7,20-21,28,30,40H,8-19,34H2,1-2H3/p+2/t20-,21?,28?,30?,38?,39?/m0/s1.

What are the key properties of (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 668.82 g/mol, XLogP of -0.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[[9-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-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-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 59894867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).