2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C26H31N5O7 — CID 58844834

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-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(c3ccc(NC(=O)Nc4nccn4C)cc3)C[C@H]12
InChIInChI=1S/C26H31N5O7/c1-14(32)19-18-12-17(20(31(18)21(19)33)22(34)37-13-38-23(35)26(2,3)4)15-6-8-16(9-7-15)28-25(36)29-24-27-10-11-30(24)5/h6-11,14,18-19,32H,12-13H2,1-5H3,(H2,27,28,29,36)/t14-,18-,19-/m1/s1
InChIKeyGEXBHVXWBBMBAP-NIKGAXFTSA-N
MW525.56 g/mol
LogP2.48
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844834) has the molecular formula C26H31N5O7 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844834
Molecular FormulaC26H31N5O7
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-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(c3ccc(NC(=O)Nc4nccn4C)cc3)C[C@H]12
InChIInChI=1S/C26H31N5O7/c1-14(32)19-18-12-17(20(31(18)21(19)33)22(34)37-13-38-23(35)26(2,3)4)15-6-8-16(9-7-15)28-25(36)29-24-27-10-11-30(24)5/h6-11,14,18-19,32H,12-13H2,1-5H3,(H2,27,28,29,36)/t14-,18-,19-/m1/s1
InChIKeyGEXBHVXWBBMBAP-NIKGAXFTSA-N
XLogP2.48
TPSA152.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844834) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-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]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-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(c3ccc(NC(=O)Nc4nccn4C)cc3)C[C@H]12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GEXBHVXWBBMBAP-NIKGAXFTSA-N. The full InChI is InChI=1S/C26H31N5O7/c1-14(32)19-18-12-17(20(31(18)21(19)33)22(34)37-13-38-23(35)26(2,3)4)15-6-8-16(9-7-15)28-25(36)29-24-27-10-11-30(24)5/h6-11,14,18-19,32H,12-13H2,1-5H3,(H2,27,28,29,36)/t14-,18-,19-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-2-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).