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

C24H31N3O7 — CID 58844309

IUPAC2,2-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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(CNCC(N)=O)c3)C[C@H]12
InChIInChI=1S/C24H31N3O7/c1-13(28)19-17-9-16(15-7-5-6-14(8-15)10-26-11-18(25)29)20(27(17)21(19)30)22(31)33-12-34-23(32)24(2,3)4/h5-8,13,17,19,26,28H,9-12H2,1-4H3,(H2,25,29)/t13-,17-,19-/m1/s1
InChIKeyTWMQNYWCXKUXGS-OMWUSAIZSA-N
MW473.53 g/mol
LogP0.67
Rot. Bonds9

About 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

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 (PubChem CID 58844309) has the molecular formula C24H31N3O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID58844309
Molecular FormulaC24H31N3O7
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Name2,2-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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(CNCC(N)=O)c3)C[C@H]12
InChIInChI=1S/C24H31N3O7/c1-13(28)19-17-9-16(15-7-5-6-14(8-15)10-26-11-18(25)29)20(27(17)21(19)30)22(31)33-12-34-23(32)24(2,3)4/h5-8,13,17,19,26,28H,9-12H2,1-4H3,(H2,25,29)/t13-,17-,19-/m1/s1
InChIKeyTWMQNYWCXKUXGS-OMWUSAIZSA-N
XLogP0.67
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 50.67
H-Bond Donors ≤ 53
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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(CNCC(N)=O)c3)C[C@H]12.
What is the InChIKey of 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?
The InChIKey is TWMQNYWCXKUXGS-OMWUSAIZSA-N. The full InChI is InChI=1S/C24H31N3O7/c1-13(28)19-17-9-16(15-7-5-6-14(8-15)10-26-11-18(25)29)20(27(17)21(19)30)22(31)33-12-34-23(32)24(2,3)4/h5-8,13,17,19,26,28H,9-12H2,1-4H3,(H2,25,29)/t13-,17-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 473.53 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58844309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).