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

C17H26N4O6S — CID 70391912

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

(5R,6S)-3-[1-[2-(carbamoylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70391912) has the molecular formula C17H26N4O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is (5R,6S)-3-[1-[2-(carbamoylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[1-[2-(carbamoylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70391912
• Molecular Formula: C17H26N4O6S
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.16
• IUPAC Name: (5R,6S)-3-[1-[2-(carbamoylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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(SC3CCN(COCCNC(N)=O)C3)C[C@H]12
• InChI: InChI=1S/C17H26N4O6S/c1-9(22)13-11-6-12(14(16(24)25)21(11)15(13)23)28-10-2-4-20(7-10)8-27-5-3-19-17(18)26/h9-11,13,22H,2-8H2,1H3,(H,24,25)(H3,18,19,26)/t9-,10?,11-,13-/m1/s1
• InChIKey: QMSPSYKWTHCSGE-APTVDZGQSA-N
• XLogP: -0.66
• TPSA: 145.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-3-[1-[2-(carbamoylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70391912) is (5R,6S)-3-[1-[2-(carbamoylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-3-[1-[2-(carbamoylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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(SC3CCN(COCCNC(N)=O)C3)C[C@H]12.

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

The InChIKey is QMSPSYKWTHCSGE-APTVDZGQSA-N. The full InChI is InChI=1S/C17H26N4O6S/c1-9(22)13-11-6-12(14(16(24)25)21(11)15(13)23)28-10-2-4-20(7-10)8-27-5-3-19-17(18)26/h9-11,13,22H,2-8H2,1H3,(H,24,25)(H3,18,19,26)/t9-,10?,11-,13-/m1/s1.

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

(5R,6S)-3-[1-[2-(carbamoylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of -0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[1-[2-(carbamoylamino)ethoxymethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70391912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).