(4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride

C30H37Cl2N5O7S — CID 53322069

About (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride

(4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride (PubChem CID 53322069) has the molecular formula C30H37Cl2N5O7S and a molecular weight of 682.63 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride
• PubChem CID: 53322069
• Molecular Formula: C30H37Cl2N5O7S
• Molecular Weight: 682.63 g/mol
• Exact Mass: 681.18
• IUPAC Name: (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c(C[N+]67CC[N+](CC(N)=O)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-]
• InChI: InChI=1S/C30H35N5O7S.2ClH/c1-17-21(28(30(39)40)33-27(17)25(18(2)36)29(33)38)14-32-22-5-3-4-20-19(6-7-23(26(20)22)43(32,41)42)15-34-8-11-35(12-9-34,13-10-34)16-24(31)37;;/h3-7,17-18,25,27,36H,8-16H2,1-2H3,(H-2,31,37,39,40);2*1H/t17-,18+,25+,27+,34?,35?;;/m0../s1
• InChIKey: CEEOSXAPIATXOQ-DBEGTXOVSA-N
• XLogP: -5.80
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	-5.80
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)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride?

The IUPAC name of (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride (CID 53322069) is (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride.

What is the SMILES notation for (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride?

The canonical SMILES for (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c(C[N+]67CC[N+](CC(N)=O)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-].

What is the InChIKey of (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride?

The InChIKey is CEEOSXAPIATXOQ-DBEGTXOVSA-N. The full InChI is InChI=1S/C30H35N5O7S.2ClH/c1-17-21(28(30(39)40)33-27(17)25(18(2)36)29(33)38)14-32-22-5-3-4-20-19(6-7-23(26(20)22)43(32,41)42)15-34-8-11-35(12-9-34,13-10-34)16-24(31)37;;/h3-7,17-18,25,27,36H,8-16H2,1-2H3,(H-2,31,37,39,40);2*1H/t17-,18+,25+,27+,34?,35?;;/m0../s1.

What are the key properties of (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride?

(4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride has a molecular weight of 682.63 g/mol, XLogP of -5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[[9-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-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-carboxylic acid dichloride is sourced from PubChem (CID 53322069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).