(6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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

C26H28Cl2N5O6S3+ — CID 22884002

About (6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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 22884002) has the molecular formula C26H28Cl2N5O6S3+ and a molecular weight of 673.65 g/mol. Its IUPAC name is (6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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: 22884002
• Molecular Formula: C26H28Cl2N5O6S3+
• Molecular Weight: 673.65 g/mol
• Exact Mass: 672.06
• IUPAC Name: (6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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: NCC(O)CNC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1
• InChI: InChI=1S/C26H27Cl2N5O6S3/c27-15-1-2-18(28)19(7-15)41-13-21(36)31-22-24(37)33-23(26(38)39)14(12-42-25(22)33)11-40-17-3-5-32(6-4-17)10-20(35)30-9-16(34)8-29/h1-7,16,22,25,34H,8-13,29H2,(H2-,30,31,35,36,38,39)/p+1/t16?,22-,25+/m0/s1
• InChIKey: PZVRKKDHTOVSFK-XVWZFPJNSA-O
• XLogP: 1.34
• TPSA: 165.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.65
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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 22884002) is (6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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 NCC(O)CNC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1.

What is the InChIKey of (6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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 PZVRKKDHTOVSFK-XVWZFPJNSA-O. The full InChI is InChI=1S/C26H27Cl2N5O6S3/c27-15-1-2-18(28)19(7-15)41-13-21(36)31-22-24(37)33-23(26(38)39)14(12-42-25(22)33)11-40-17-3-5-32(6-4-17)10-20(35)30-9-16(34)8-29/h1-7,16,22,25,34H,8-13,29H2,(H2-,30,31,35,36,38,39)/p+1/t16?,22-,25+/m0/s1.

What are the key properties of (6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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 673.65 g/mol, XLogP of 1.34, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-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 22884002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).