(6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H33Cl2N4O6S3+ — CID 22871920

About (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22871920) has the molecular formula C29H33Cl2N4O6S3+ and a molecular weight of 700.71 g/mol. Its IUPAC name is (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22871920
• Molecular Formula: C29H33Cl2N4O6S3+
• Molecular Weight: 700.71 g/mol
• Exact Mass: 699.09
• IUPAC Name: (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(C)[n+]1CCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C29H32Cl2N4O6S3/c1-15-9-19(10-16(2)34(15)8-4-3-5-21(32)28(38)39)42-12-17-13-44-27-24(26(37)35(27)25(17)29(40)41)33-23(36)14-43-22-11-18(30)6-7-20(22)31/h6-7,9-11,21,24,27H,3-5,8,12-14,32H2,1-2H3,(H2-,33,36,38,39,40,41)/p+1/t21-,24-,27+/m0/s1
• InChIKey: HAEFFCGWSKTSKG-RCSBWOJUSA-O
• XLogP: 4.10
• TPSA: 153.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.71
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22871920) is (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(C)[n+]1CCCC[C@H](N)C(=O)O.

What is the InChIKey of (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HAEFFCGWSKTSKG-RCSBWOJUSA-O. The full InChI is InChI=1S/C29H32Cl2N4O6S3/c1-15-9-19(10-16(2)34(15)8-4-3-5-21(32)28(38)39)42-12-17-13-44-27-24(26(37)35(27)25(17)29(40)41)33-23(36)14-43-22-11-18(30)6-7-20(22)31/h6-7,9-11,21,24,27H,3-5,8,12-14,32H2,1-2H3,(H2-,33,36,38,39,40,41)/p+1/t21-,24-,27+/m0/s1.

What are the key properties of (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 700.71 g/mol, XLogP of 4.10, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22871920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).