prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C26H26N2O6 — CID 58714171

About prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58714171) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58714171
• Molecular Formula: C26H26N2O6
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18
• IUPAC Name: prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(c2cccc(C(=O)Nc3ccc(OC)cc3)c2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C26H26N2O6/c1-4-12-34-26(32)23-20(14-21-22(15(2)29)25(31)28(21)23)16-6-5-7-17(13-16)24(30)27-18-8-10-19(33-3)11-9-18/h4-11,13,15,21-22,29H,1,12,14H2,2-3H3,(H,27,30)/t15-,21-,22-/m1/s1
• InChIKey: RYVHVBRBRQDPGY-UJUVCNOISA-N
• XLogP: 3.00
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58714171) is prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2cccc(C(=O)Nc3ccc(OC)cc3)c2)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is RYVHVBRBRQDPGY-UJUVCNOISA-N. The full InChI is InChI=1S/C26H26N2O6/c1-4-12-34-26(32)23-20(14-21-22(15(2)29)25(31)28(21)23)16-6-5-7-17(13-16)24(30)27-18-8-10-19(33-3)11-9-18/h4-11,13,15,21-22,29H,1,12,14H2,2-3H3,(H,27,30)/t15-,21-,22-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58714171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).