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

C24H31N3O6 — CID 58844554

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/C(N)=N\Cc1cccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1
InChIInChI=1S/C24H31N3O6/c1-13(28)19-18-10-17(16-8-6-7-15(9-16)11-26-14(2)25)20(27(18)21(19)29)22(30)32-12-33-23(31)24(3,4)5/h6-9,13,18-19,28H,10-12H2,1-5H3,(H2,25,26)/t13-,18-,19-/m1/s1
InChIKeyFDBGXLSVCQHPRI-UPRAQXHNSA-N
MW457.53 g/mol
LogP1.98
Rot. Bonds7

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

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844554) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844554
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/C(N)=N\Cc1cccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1
InChIInChI=1S/C24H31N3O6/c1-13(28)19-18-10-17(16-8-6-7-15(9-16)11-26-14(2)25)20(27(18)21(19)29)22(30)32-12-33-23(31)24(3,4)5/h6-9,13,18-19,28H,10-12H2,1-5H3,(H2,25,26)/t13-,18-,19-/m1/s1
InChIKeyFDBGXLSVCQHPRI-UPRAQXHNSA-N
XLogP1.98
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844465
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844562
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[[(2-amino-2-oxoethyl)amino]methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844309
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844293
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
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18451722
2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059711
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844386
2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10276345
2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059719
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714252
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844704

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844554) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C/C(N)=N\Cc1cccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FDBGXLSVCQHPRI-UPRAQXHNSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-13(28)19-18-10-17(16-8-6-7-15(9-16)11-26-14(2)25)20(27(18)21(19)29)22(30)32-12-33-23(31)24(3,4)5/h6-9,13,18-19,28H,10-12H2,1-5H3,(H2,25,26)/t13-,18-,19-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-[(1-aminoethylideneamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).