(4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H22N4O6S — CID 154413454

IUPAC(4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1=C(c2ccc(C(=O)NCCc3ccccn3)cc2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C27H22N4O6S/c32-22-15-23-30(22)24(27(34)37-16-17-4-10-21(11-5-17)31(35)36)25(38-23)18-6-8-19(9-7-18)26(33)29-14-12-20-3-1-2-13-28-20/h1-11,13,23H,12,14-16H2,(H,29,33)/t23-/m1/s1
InChIKeySLFGMWHFYAREFR-HSZRJFAPSA-N
MW530.56 g/mol
LogP3.68
Rot. Bonds9

About (4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154413454) has the molecular formula C27H22N4O6S and a molecular weight of 530.56 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID154413454
Molecular FormulaC27H22N4O6S
Molecular Weight530.56 g/mol
Exact Mass530.13
IUPAC Name(4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1=C(c2ccc(C(=O)NCCc3ccccn3)cc2)S[C@@H]2CC(=O)N12
InChIInChI=1S/C27H22N4O6S/c32-22-15-23-30(22)24(27(34)37-16-17-4-10-21(11-5-17)31(35)36)25(38-23)18-6-8-19(9-7-18)26(33)29-14-12-20-3-1-2-13-28-20/h1-11,13,23H,12,14-16H2,(H,29,33)/t23-/m1/s1
InChIKeySLFGMWHFYAREFR-HSZRJFAPSA-N
XLogP3.68
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154413454) is (4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C1=C(c2ccc(C(=O)NCCc3ccccn3)cc2)S[C@@H]2CC(=O)N12.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SLFGMWHFYAREFR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H22N4O6S/c32-22-15-23-30(22)24(27(34)37-16-17-4-10-21(11-5-17)31(35)36)25(38-23)18-6-8-19(9-7-18)26(33)29-14-12-20-3-1-2-13-28-20/h1-11,13,23H,12,14-16H2,(H,29,33)/t23-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 530.56 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154413454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).