prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C29H30N2O6S — CID 59963087

About prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59963087) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59963087
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(CN2c3cccc4cccc(c34)CS2(=O)=O)C(C)C2C([C@@H](C)C(=O)CC=C)C(=O)N12
• InChI: InChI=1S/C29H30N2O6S/c1-5-9-23(32)18(4)24-26-17(3)21(27(31(26)28(24)33)29(34)37-14-6-2)15-30-22-13-8-11-19-10-7-12-20(25(19)22)16-38(30,35)36/h5-8,10-13,17-18,24,26H,1-2,9,14-16H2,3-4H3/t17?,18-,24?,26?/m0/s1
• InChIKey: YZFXJCDLAAGGHC-RFZWSEKYSA-N
• XLogP: 3.73
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
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 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59963087) is prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(CN2c3cccc4cccc(c34)CS2(=O)=O)C(C)C2C([C@@H](C)C(=O)CC=C)C(=O)N12.

What is the InChIKey of prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YZFXJCDLAAGGHC-RFZWSEKYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-5-9-23(32)18(4)24-26-17(3)21(27(31(26)28(24)33)29(34)37-14-6-2)15-30-22-13-8-11-19-10-7-12-20(25(19)22)16-38(30,35)36/h5-8,10-13,17-18,24,26H,1-2,9,14-16H2,3-4H3/t17?,18-,24?,26?/m0/s1.

What are the key properties of prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59963087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).