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

C21H32N4O5S — CID 25187330

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

(4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-5-[(4-methoxyiminopiperidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 25187330) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-5-[(4-methoxyiminopiperidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-5-[(4-methoxyiminopiperidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 25187330
• Molecular Formula: C21H32N4O5S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.21
• IUPAC Name: (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-5-[(4-methoxyiminopiperidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CON=C1CCN(CC2C[C@H](SC3=C(C(=O)O)N4C(=O)C([C@@H](C)O)C4[C@H]3C)CN2)CC1
• InChI: InChI=1S/C21H32N4O5S/c1-11-17-16(12(2)26)20(27)25(17)18(21(28)29)19(11)31-15-8-14(22-9-15)10-24-6-4-13(5-7-24)23-30-3/h11-12,14-17,22,26H,4-10H2,1-3H3,(H,28,29)/t11-,12-,14?,15+,16?,17?/m1/s1
• InChIKey: RKPCTWPNYHSRCB-XDQQNIOQSA-N
• XLogP: 0.70
• TPSA: 114.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-5-[(4-methoxyiminopiperidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 25187330) is (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-5-[(4-methoxyiminopiperidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-5-[(4-methoxyiminopiperidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CON=C1CCN(CC2C[C@H](SC3=C(C(=O)O)N4C(=O)C([C@@H](C)O)C4[C@H]3C)CN2)CC1.

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

The InChIKey is RKPCTWPNYHSRCB-XDQQNIOQSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-11-17-16(12(2)26)20(27)25(17)18(21(28)29)19(11)31-15-8-14(22-9-15)10-24-6-4-13(5-7-24)23-30-3/h11-12,14-17,22,26H,4-10H2,1-3H3,(H,28,29)/t11-,12-,14?,15+,16?,17?/m1/s1.

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

(4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-5-[(4-methoxyiminopiperidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 452.58 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-5-[(4-methoxyiminopiperidin-1-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 25187330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).