(6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H24Cl2N8O4S4 — CID 142652630

About (6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 142652630) has the molecular formula C22H24Cl2N8O4S4 and a molecular weight of 663.66 g/mol. Its IUPAC name is (6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-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,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 142652630
• Molecular Formula: C22H24Cl2N8O4S4
• Molecular Weight: 663.66 g/mol
• Exact Mass: 662.02
• IUPAC Name: (6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN1C2=CC(N)=NC(SCSC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)CSc5cc(Cl)ccc5Cl)[C@H]4SC3)N2NC1N
• InChI: InChI=1S/C22H24Cl2N8O4S4/c1-30-15-5-13(25)27-22(32(15)29-21(30)26)40-8-39-12-6-38-19-16(18(34)31(19)17(12)20(35)36)28-14(33)7-37-11-4-9(23)2-3-10(11)24/h2-5,16,19,21-22,29H,6-8,26H2,1H3,(H2,25,27)(H,28,33)(H,35,36)/t16-,19-,21?,22?/m1/s1
• InChIKey: RVWYIGVHTJGUHT-UCPPSSTDSA-N
• XLogP: 1.70
• TPSA: 169.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.66
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-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,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 142652630) is (6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-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,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-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,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1C2=CC(N)=NC(SCSC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)CSc5cc(Cl)ccc5Cl)[C@H]4SC3)N2NC1N.

What is the InChIKey of (6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-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 RVWYIGVHTJGUHT-UCPPSSTDSA-N. The full InChI is InChI=1S/C22H24Cl2N8O4S4/c1-30-15-5-13(25)27-22(32(15)29-21(30)26)40-8-39-12-6-38-19-16(18(34)31(19)17(12)20(35)36)28-14(33)7-37-11-4-9(23)2-3-10(11)24/h2-5,16,19,21-22,29H,6-8,26H2,1H3,(H2,25,27)(H,28,33)(H,35,36)/t16-,19-,21?,22?/m1/s1.

What are the key properties of (6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-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 663.66 g/mol, XLogP of 1.70, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(2,7-diamino-1-methyl-3,5-dihydro-2H-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanylmethylsulfanyl]-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 142652630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).