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

C28H33N4O6S3+ — CID 22871909

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

(6R,7S)-3-[[1-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22871909) has the molecular formula C28H33N4O6S3+ and a molecular weight of 617.80 g/mol. Its IUPAC name is (6R,7S)-3-[[1-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)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-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22871909
• Molecular Formula: C28H33N4O6S3+
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.16
• IUPAC Name: (6R,7S)-3-[[1-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ccc(C)c(SCC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CCC[C@H](N)C(=O)O)cc4)CS[C@H]23)c1
• InChI: InChI=1S/C28H32N4O6S3/c1-16-5-6-17(2)21(12-16)40-15-22(33)30-23-25(34)32-24(28(37)38)18(14-41-26(23)32)13-39-19-7-10-31(11-8-19)9-3-4-20(29)27(35)36/h5-8,10-12,20,23,26H,3-4,9,13-15,29H2,1-2H3,(H2-,30,33,35,36,37,38)/p+1/t20-,23-,26+/m0/s1
• InChIKey: NBRRFLMGLMTNGL-AMZDPNTKSA-O
• XLogP: 2.41
• TPSA: 153.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)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-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22871909) is (6R,7S)-3-[[1-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)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-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)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-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc(C)c(SCC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CCC[C@H](N)C(=O)O)cc4)CS[C@H]23)c1.

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

The InChIKey is NBRRFLMGLMTNGL-AMZDPNTKSA-O. The full InChI is InChI=1S/C28H32N4O6S3/c1-16-5-6-17(2)21(12-16)40-15-22(33)30-23-25(34)32-24(28(37)38)18(14-41-26(23)32)13-39-19-7-10-31(11-8-19)9-3-4-20(29)27(35)36/h5-8,10-12,20,23,26H,3-4,9,13-15,29H2,1-2H3,(H2-,30,33,35,36,37,38)/p+1/t20-,23-,26+/m0/s1.

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

(6R,7S)-3-[[1-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 617.80 g/mol, XLogP of 2.41, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-[[1-[(4S)-4-amino-4-carboxybutyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22871909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).