(6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]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

C27H29Cl2N4O6S3+ — CID 22871921

About (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]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-[(5S)-5-amino-5-carboxypentyl]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 22871921) has the molecular formula C27H29Cl2N4O6S3+ and a molecular weight of 672.66 g/mol. Its IUPAC name is (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]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-[(5S)-5-amino-5-carboxypentyl]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: 22871921
• Molecular Formula: C27H29Cl2N4O6S3+
• Molecular Weight: 672.66 g/mol
• Exact Mass: 671.06
• IUPAC Name: (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]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: N[C@@H](CCCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1)C(=O)O
• InChI: InChI=1S/C27H28Cl2N4O6S3/c28-16-4-5-18(29)20(11-16)41-14-21(34)31-22-24(35)33-23(27(38)39)15(13-42-25(22)33)12-40-17-6-9-32(10-7-17)8-2-1-3-19(30)26(36)37/h4-7,9-11,19,22,25H,1-3,8,12-14,30H2,(H2-,31,34,36,37,38,39)/p+1/t19-,22-,25+/m0/s1
• InChIKey: JBKKMLXXZBLBGG-KIVTUJJHSA-O
• XLogP: 3.49
• TPSA: 153.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.66
LogP ≤ 5	3.49
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]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-[(5S)-5-amino-5-carboxypentyl]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 22871921) is (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]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-[(5S)-5-amino-5-carboxypentyl]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-[(5S)-5-amino-5-carboxypentyl]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 N[C@@H](CCCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1)C(=O)O.

What is the InChIKey of (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]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 JBKKMLXXZBLBGG-KIVTUJJHSA-O. The full InChI is InChI=1S/C27H28Cl2N4O6S3/c28-16-4-5-18(29)20(11-16)41-14-21(34)31-22-24(35)33-23(27(38)39)15(13-42-25(22)33)12-40-17-6-9-32(10-7-17)8-2-1-3-19(30)26(36)37/h4-7,9-11,19,22,25H,1-3,8,12-14,30H2,(H2-,31,34,36,37,38,39)/p+1/t19-,22-,25+/m0/s1.

What are the key properties of (6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]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-[(5S)-5-amino-5-carboxypentyl]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 672.66 g/mol, XLogP of 3.49, 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]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 22871921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).