prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C30H47N3O7SSi — CID 54390446

About prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 54390446) has the molecular formula C30H47N3O7SSi and a molecular weight of 621.87 g/mol. Its IUPAC name is prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 54390446
• Molecular Formula: C30H47N3O7SSi
• Molecular Weight: 621.87 g/mol
• Exact Mass: 621.29
• IUPAC Name: prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(SC2CC(C(=O)N(C)C)N(C(=O)OCC=C)C2)C[C@@H]2[C@H](C(CC)O[Si](C)(C)C(C)(C)C)C(=O)N12
• InChI: InChI=1S/C30H47N3O7SSi/c1-11-14-38-28(36)25-23(41-19-16-21(26(34)31(7)8)32(18-19)29(37)39-15-12-2)17-20-24(27(35)33(20)25)22(13-3)40-42(9,10)30(4,5)6/h11-12,19-22,24H,1-2,13-18H2,3-10H3/t19?,20-,21?,22?,24-/m1/s1
• InChIKey: VGGDBHXPGBOQTH-VYNYRUPVSA-N
• XLogP: 4.55
• TPSA: 105.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.87
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 54390446) is prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(SC2CC(C(=O)N(C)C)N(C(=O)OCC=C)C2)C[C@@H]2[C@H](C(CC)O[Si](C)(C)C(C)(C)C)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is VGGDBHXPGBOQTH-VYNYRUPVSA-N. The full InChI is InChI=1S/C30H47N3O7SSi/c1-11-14-38-28(36)25-23(41-19-16-21(26(34)31(7)8)32(18-19)29(37)39-15-12-2)17-20-24(27(35)33(20)25)22(13-3)40-42(9,10)30(4,5)6/h11-12,19-22,24H,1-2,13-18H2,3-10H3/t19?,20-,21?,22?,24-/m1/s1.

What are the key properties of prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 621.87 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-3-[5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54390446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).