(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H25N3O8S — CID 170454501

About (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170454501) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170454501
• Molecular Formula: C22H25N3O8S
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.14
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4ccc(O)c(C(=O)O)c4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C22H25N3O8S/c1-8-16-15(9(2)26)20(29)25(16)17(22(32)33)18(8)34-11-6-13(23-7-11)19(28)24-10-3-4-14(27)12(5-10)21(30)31/h3-5,8-9,11,13,15-16,23,26-27H,6-7H2,1-2H3,(H,24,28)(H,30,31)(H,32,33)/t8-,9-,11+,13+,15-,16-/m1/s1
• InChIKey: FBPMGJXTYBQXGO-OEZFNFELSA-N
• XLogP: 0.65
• TPSA: 176.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170454501) is (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4ccc(O)c(C(=O)O)c4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is FBPMGJXTYBQXGO-OEZFNFELSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-8-16-15(9(2)26)20(29)25(16)17(22(32)33)18(8)34-11-6-13(23-7-11)19(28)24-10-3-4-14(27)12(5-10)21(30)31/h3-5,8-9,11,13,15-16,23,26-27H,6-7H2,1-2H3,(H,24,28)(H,30,31)(H,32,33)/t8-,9-,11+,13+,15-,16-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 491.52 g/mol, XLogP of 0.65, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxy-4-hydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170454501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).