(6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H26Cl2N4O7S3 — CID 172741389

About (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172741389) has the molecular formula C27H26Cl2N4O7S3 and a molecular weight of 685.63 g/mol. Its IUPAC name is (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172741389
• Molecular Formula: C27H26Cl2N4O7S3
• Molecular Weight: 685.63 g/mol
• Exact Mass: 684.03
• IUPAC Name: (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NCC(O)C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)c(C=CC(=O)O)cc4Cl)[C@H]3SC2)cc1
• InChI: InChI=1S/C27H26Cl2N4O7S3/c28-18-8-20(19(29)7-14(18)1-2-22(36)37)42-13-21(35)31-23-25(38)33-24(27(39)40)15(12-43-26(23)33)11-41-17-3-5-32(6-4-17)10-16(34)9-30/h1-8,16,23,26,34H,9-13,30H2,(H2-,31,35,36,37,39,40)/t16?,23-,26-/m1/s1
• InChIKey: JDKXUZLWTHHDAN-OAJVEDRUSA-N
• XLogP: 0.99
• TPSA: 176.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.63
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172741389) is (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NCC(O)C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)c(C=CC(=O)O)cc4Cl)[C@H]3SC2)cc1.

What is the InChIKey of (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JDKXUZLWTHHDAN-OAJVEDRUSA-N. The full InChI is InChI=1S/C27H26Cl2N4O7S3/c28-18-8-20(19(29)7-14(18)1-2-22(36)37)42-13-21(35)31-23-25(38)33-24(27(39)40)15(12-43-26(23)33)11-41-17-3-5-32(6-4-17)10-16(34)9-30/h1-8,16,23,26,34H,9-13,30H2,(H2-,31,35,36,37,39,40)/t16?,23-,26-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 685.63 g/mol, XLogP of 0.99, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172741389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).