(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H32N2O7S2Si — CID 154413637

IUPAC(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCS(=O)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@]2(Cc2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C23H32N2O7S2Si/c1-8-34(31)21-18(20(27)28)24-19(26)17(14(2)32-35(6,7)22(3,4)5)23(24,33-21)13-15-9-11-16(12-10-15)25(29)30/h9-12,14,17H,8,13H2,1-7H3,(H,27,28)/t14-,17+,23-,34?/m1/s1
InChIKeyJGSMRQCRIRYGQP-LIGKCKGISA-N
MW540.74 g/mol
LogP4.47
Rot. Bonds9

About (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154413637) has the molecular formula C23H32N2O7S2Si and a molecular weight of 540.74 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID154413637
Molecular FormulaC23H32N2O7S2Si
Molecular Weight540.74 g/mol
Exact Mass540.14
IUPAC Name(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCS(=O)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@]2(Cc2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C23H32N2O7S2Si/c1-8-34(31)21-18(20(27)28)24-19(26)17(14(2)32-35(6,7)22(3,4)5)23(24,33-21)13-15-9-11-16(12-10-15)25(29)30/h9-12,14,17H,8,13H2,1-7H3,(H,27,28)/t14-,17+,23-,34?/m1/s1
InChIKeyJGSMRQCRIRYGQP-LIGKCKGISA-N
XLogP4.47
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.74
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154413637) is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCS(=O)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@]2(Cc2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JGSMRQCRIRYGQP-LIGKCKGISA-N. The full InChI is InChI=1S/C23H32N2O7S2Si/c1-8-34(31)21-18(20(27)28)24-19(26)17(14(2)32-35(6,7)22(3,4)5)23(24,33-21)13-15-9-11-16(12-10-15)25(29)30/h9-12,14,17H,8,13H2,1-7H3,(H,27,28)/t14-,17+,23-,34?/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 540.74 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfinyl-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154413637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).