(4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H37N3O7Si — CID 164848352

IUPAC(4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@@]1(C)C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(/C=C/CN)[C@H](C)[C@@H]21
InChIInChI=1S/C27H37N3O7Si/c1-7-38(8-2,9-3)37-18(5)27(6)23-17(4)21(11-10-16-28)22(29(23)26(27)33)25(32)36-24(31)19-12-14-20(15-13-19)30(34)35/h10-15,17-18,23H,7-9,16,28H2,1-6H3/b11-10+/t17-,18+,23+,27+/m0/s1
InChIKeyKZDHVURNSUVVTA-ZXAZQPRLSA-N
MW543.69 g/mol
LogP4.32
Rot. Bonds11

About (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 164848352) has the molecular formula C27H37N3O7Si and a molecular weight of 543.69 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID164848352
Molecular FormulaC27H37N3O7Si
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Name(4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](C)[C@@]1(C)C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(/C=C/CN)[C@H](C)[C@@H]21
InChIInChI=1S/C27H37N3O7Si/c1-7-38(8-2,9-3)37-18(5)27(6)23-17(4)21(11-10-16-28)22(29(23)26(27)33)25(32)36-24(31)19-12-14-20(15-13-19)30(34)35/h10-15,17-18,23H,7-9,16,28H2,1-6H3/b11-10+/t17-,18+,23+,27+/m0/s1
InChIKeyKZDHVURNSUVVTA-ZXAZQPRLSA-N
XLogP4.32
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 164848352) is (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[Si](CC)(CC)O[C@H](C)[C@@]1(C)C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(/C=C/CN)[C@H](C)[C@@H]21.
What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KZDHVURNSUVVTA-ZXAZQPRLSA-N. The full InChI is InChI=1S/C27H37N3O7Si/c1-7-38(8-2,9-3)37-18(5)27(6)23-17(4)21(11-10-16-28)22(29(23)26(27)33)25(32)36-24(31)19-12-14-20(15-13-19)30(34)35/h10-15,17-18,23H,7-9,16,28H2,1-6H3/b11-10+/t17-,18+,23+,27+/m0/s1.
What are the key properties of (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 164848352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).