(5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H39N3O8Si — CID 173354182

About (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 173354182) has the molecular formula C26H39N3O8Si and a molecular weight of 549.70 g/mol. Its IUPAC name is (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 173354182
• Molecular Formula: C26H39N3O8Si
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.25
• IUPAC Name: (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)N1CC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)[C@H]3C2)CN1C(=O)OCC=C
• InChI: InChI=1S/C26H39N3O8Si/c1-9-11-35-23(33)27-14-16(15-28(27)24(34)36-12-10-2)17-13-18-19(21(30)29(18)20(17)22(31)32)26(6,25(3,4)5)37-38(7)8/h9-10,16,18-19,38H,1-2,11-15H2,3-8H3,(H,31,32)/t18-,19-,26-/m1/s1
• InChIKey: WYXCPHWGHLACDV-LJKQEARRSA-N
• XLogP: 3.15
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 173354182) is (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1CC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)[C@H]3C2)CN1C(=O)OCC=C.

What is the InChIKey of (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is WYXCPHWGHLACDV-LJKQEARRSA-N. The full InChI is InChI=1S/C26H39N3O8Si/c1-9-11-35-23(33)27-14-16(15-28(27)24(34)36-12-10-2)17-13-18-19(21(30)29(18)20(17)22(31)32)26(6,25(3,4)5)37-38(7)8/h9-10,16,18-19,38H,1-2,11-15H2,3-8H3,(H,31,32)/t18-,19-,26-/m1/s1.

What are the key properties of (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 549.70 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[1,2-bis(prop-2-enoxycarbonyl)pyrazolidin-4-yl]-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 173354182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).