(6R,7S)-3-[[1-[2-[[(1S)-4-amino-1-carboxybutyl]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

C28H30Cl2N5O7S3+ — CID 57268614

About (6R,7S)-3-[[1-[2-[[(1S)-4-amino-1-carboxybutyl]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-[[(1S)-4-amino-1-carboxybutyl]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 57268614) has the molecular formula C28H30Cl2N5O7S3+ and a molecular weight of 715.68 g/mol. Its IUPAC name is (6R,7S)-3-[[1-[2-[[(1S)-4-amino-1-carboxybutyl]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-[[(1S)-4-amino-1-carboxybutyl]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: 57268614
• Molecular Formula: C28H30Cl2N5O7S3+
• Molecular Weight: 715.68 g/mol
• Exact Mass: 714.07
• IUPAC Name: (6R,7S)-3-[[1-[2-[[(1S)-4-amino-1-carboxybutyl]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: NCCC[C@H](NC(=O)C[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/C28H29Cl2N5O7S3/c29-16-3-4-18(30)20(10-16)44-14-22(37)33-23-25(38)35-24(28(41)42)15(13-45-26(23)35)12-43-17-5-8-34(9-6-17)11-21(36)32-19(27(39)40)2-1-7-31/h3-6,8-10,19,23,26H,1-2,7,11-14,31H2,(H3-,32,33,36,37,39,40,41,42)/p+1/t19-,23-,26+/m0/s1
• InChIKey: LHWKXUZXRBNZKA-FPDDQMOCSA-O
• XLogP: 2.21
• TPSA: 183.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.68
LogP ≤ 5	2.21
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-[[(1S)-4-amino-1-carboxybutyl]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-[[(1S)-4-amino-1-carboxybutyl]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 57268614) is (6R,7S)-3-[[1-[2-[[(1S)-4-amino-1-carboxybutyl]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-[[(1S)-4-amino-1-carboxybutyl]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-[[(1S)-4-amino-1-carboxybutyl]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 NCCC[C@H](NC(=O)C[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-[2-[[(1S)-4-amino-1-carboxybutyl]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 LHWKXUZXRBNZKA-FPDDQMOCSA-O. The full InChI is InChI=1S/C28H29Cl2N5O7S3/c29-16-3-4-18(30)20(10-16)44-14-22(37)33-23-25(38)35-24(28(41)42)15(13-45-26(23)35)12-43-17-5-8-34(9-6-17)11-21(36)32-19(27(39)40)2-1-7-31/h3-6,8-10,19,23,26H,1-2,7,11-14,31H2,(H3-,32,33,36,37,39,40,41,42)/p+1/t19-,23-,26+/m0/s1.

What are the key properties of (6R,7S)-3-[[1-[2-[[(1S)-4-amino-1-carboxybutyl]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-[[(1S)-4-amino-1-carboxybutyl]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 715.68 g/mol, XLogP of 2.21, 15 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-[[(1S)-4-amino-1-carboxybutyl]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 57268614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).