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

C27H26N2O7 — CID 15166607

About prop-2-enyl (5R,6S)-3-(6-carbamoylnaphthalen-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-(6-carbamoylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15166607) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-(6-carbamoylnaphthalen-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-(6-carbamoylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 15166607
• Molecular Formula: C27H26N2O7
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.17
• IUPAC Name: prop-2-enyl (5R,6S)-3-(6-carbamoylnaphthalen-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(c3ccc4cc(C(N)=O)ccc4c3)C[C@H]12
• InChI: InChI=1S/C27H26N2O7/c1-4-10-34-26(32)23-20(18-8-6-17-13-19(24(28)30)9-7-16(17)12-18)14-21-22(25(31)29(21)23)15(3)36-27(33)35-11-5-2/h4-9,12-13,15,21-22H,1-2,10-11,14H2,3H3,(H2,28,30)/t15-,21-,22-/m1/s1
• InChIKey: VJDACTRZJHJHOH-UJUVCNOISA-N
• XLogP: 3.34
• TPSA: 125.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-(6-carbamoylnaphthalen-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-(6-carbamoylnaphthalen-2-yl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15166607) is prop-2-enyl (5R,6S)-3-(6-carbamoylnaphthalen-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-(6-carbamoylnaphthalen-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-(6-carbamoylnaphthalen-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(c3ccc4cc(C(N)=O)ccc4c3)C[C@H]12.

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

The InChIKey is VJDACTRZJHJHOH-UJUVCNOISA-N. The full InChI is InChI=1S/C27H26N2O7/c1-4-10-34-26(32)23-20(18-8-6-17-13-19(24(28)30)9-7-16(17)12-18)14-21-22(25(31)29(21)23)15(3)36-27(33)35-11-5-2/h4-9,12-13,15,21-22H,1-2,10-11,14H2,3H3,(H2,28,30)/t15-,21-,22-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-3-(6-carbamoylnaphthalen-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-(6-carbamoylnaphthalen-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 490.51 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-3-(6-carbamoylnaphthalen-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 15166607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).