2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H30N2O7S — CID 58844381

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(CNC(=O)c4cccs4)c3)C[C@H]12
InChIInChI=1S/C27H30N2O7S/c1-15(30)21-19-12-18(17-8-5-7-16(11-17)13-28-23(31)20-9-6-10-37-20)22(29(19)24(21)32)25(33)35-14-36-26(34)27(2,3)4/h5-11,15,19,21,30H,12-14H2,1-4H3,(H,28,31)/t15-,19-,21-/m1/s1
InChIKeyIBUFFFMKGDRRHJ-QFIXIFRTSA-N
MW526.61 g/mol
LogP3.09
Rot. Bonds8

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844381) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844381
Molecular FormulaC27H30N2O7S
Molecular Weight526.61 g/mol
Exact Mass526.18
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(CNC(=O)c4cccs4)c3)C[C@H]12
InChIInChI=1S/C27H30N2O7S/c1-15(30)21-19-12-18(17-8-5-7-16(11-17)13-28-23(31)20-9-6-10-37-20)22(29(19)24(21)32)25(33)35-14-36-26(34)27(2,3)4/h5-11,15,19,21,30H,12-14H2,1-4H3,(H,28,31)/t15-,19-,21-/m1/s1
InChIKeyIBUFFFMKGDRRHJ-QFIXIFRTSA-N
XLogP3.09
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844381) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(CNC(=O)c4cccs4)c3)C[C@H]12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is IBUFFFMKGDRRHJ-QFIXIFRTSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-15(30)21-19-12-18(17-8-5-7-16(11-17)13-28-23(31)20-9-6-10-37-20)22(29(19)24(21)32)25(33)35-14-36-26(34)27(2,3)4/h5-11,15,19,21,30H,12-14H2,1-4H3,(H,28,31)/t15-,19-,21-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).