prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H28N2O8 — CID 15166596

About prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15166596) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 15166596
• Molecular Formula: C28H28N2O8
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.18
• IUPAC Name: prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3cc(COC(N)=O)c4ccccc4c3)C[C@H]12
• InChI: InChI=1S/C28H28N2O8/c1-4-10-35-26(32)24-21(14-22-23(25(31)30(22)24)16(3)38-28(34)36-11-5-2)18-12-17-8-6-7-9-20(17)19(13-18)15-37-27(29)33/h4-9,12-13,16,22-23H,1-2,10-11,14-15H2,3H3,(H2,29,33)/t16-,22-,23-/m1/s1
• InChIKey: HINXZKDAEPANGS-ZGNKEGEESA-N
• XLogP: 3.83
• TPSA: 134.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15166596) is prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3cc(COC(N)=O)c4ccccc4c3)C[C@H]12.

What is the InChIKey of prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is HINXZKDAEPANGS-ZGNKEGEESA-N. The full InChI is InChI=1S/C28H28N2O8/c1-4-10-35-26(32)24-21(14-22-23(25(31)30(22)24)16(3)38-28(34)36-11-5-2)18-12-17-8-6-7-9-20(17)19(13-18)15-37-27(29)33/h4-9,12-13,16,22-23H,1-2,10-11,14-15H2,3H3,(H2,29,33)/t16-,22-,23-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 520.54 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-3-[4-(carbamoyloxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15166596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).