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

C27H27Cl2N4O7S3+ — CID 173307880

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

(6R)-7-[acetyl-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylamino]-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173307880) has the molecular formula C27H27Cl2N4O7S3+ and a molecular weight of 686.64 g/mol. Its IUPAC name is (6R)-7-[acetyl-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylamino]-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[acetyl-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylamino]-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173307880
• Molecular Formula: C27H27Cl2N4O7S3+
• Molecular Weight: 686.64 g/mol
• Exact Mass: 685.04
• IUPAC Name: (6R)-7-[acetyl-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylamino]-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)N(Sc1cc(Cl)c(C=CC(=O)O)cc1Cl)C1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](CC(O)CN)cc3)CS[C@H]12
• InChI: InChI=1S/C27H26Cl2N4O7S3/c1-14(34)33(43-21-9-19(28)15(8-20(21)29)2-3-22(36)37)24-25(38)32-23(27(39)40)16(13-42-26(24)32)12-41-18-4-6-31(7-5-18)11-17(35)10-30/h2-9,17,24,26,35H,10-13,30H2,1H3,(H-,36,37,39,40)/p+1/t17?,24?,26-/m1/s1
• InChIKey: AVCQTEHFRHRZDB-NQEIHTBISA-O
• XLogP: 2.97
• TPSA: 165.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[acetyl-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylamino]-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173307880) is (6R)-7-[acetyl-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylamino]-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[acetyl-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylamino]-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)N(Sc1cc(Cl)c(C=CC(=O)O)cc1Cl)C1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](CC(O)CN)cc3)CS[C@H]12.

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

The InChIKey is AVCQTEHFRHRZDB-NQEIHTBISA-O. The full InChI is InChI=1S/C27H26Cl2N4O7S3/c1-14(34)33(43-21-9-19(28)15(8-20(21)29)2-3-22(36)37)24-25(38)32-23(27(39)40)16(13-42-26(24)32)12-41-18-4-6-31(7-5-18)11-17(35)10-30/h2-9,17,24,26,35H,10-13,30H2,1H3,(H-,36,37,39,40)/p+1/t17?,24?,26-/m1/s1.

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

(6R)-7-[acetyl-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylamino]-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 686.64 g/mol, XLogP of 2.97, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[acetyl-[4-(2-carboxyethenyl)-2,5-dichlorophenyl]sulfanylamino]-3-[[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173307880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).