[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C25H32N2O5 — CID 124764101

IUPAC[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(C)cc3C)C[C@@]23C=C[C@H]1O3)C(=O)NC(C)(C)C
InChIInChI=1S/C25H32N2O5/c1-7-17(21(28)26-24(4,5)6)31-23(30)19-18-10-11-25(32-18)13-27(22(29)20(19)25)16-9-8-14(2)12-15(16)3/h8-12,17-20H,7,13H2,1-6H3,(H,26,28)/t17-,18+,19-,20-,25-/m0/s1
InChIKeyPYTPVJGHIUBBRS-MDFABALLSA-N
MW440.54 g/mol
LogP2.83
Rot. Bonds5

About [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124764101) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID124764101
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(C)cc3C)C[C@@]23C=C[C@H]1O3)C(=O)NC(C)(C)C
InChIInChI=1S/C25H32N2O5/c1-7-17(21(28)26-24(4,5)6)31-23(30)19-18-10-11-25(32-18)13-27(22(29)20(19)25)16-9-8-14(2)12-15(16)3/h8-12,17-20H,7,13H2,1-6H3,(H,26,28)/t17-,18+,19-,20-,25-/m0/s1
InChIKeyPYTPVJGHIUBBRS-MDFABALLSA-N
XLogP2.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124764101) is [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(C)cc3C)C[C@@]23C=C[C@H]1O3)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is PYTPVJGHIUBBRS-MDFABALLSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-7-17(21(28)26-24(4,5)6)31-23(30)19-18-10-11-25(32-18)13-27(22(29)20(19)25)16-9-8-14(2)12-15(16)3/h8-12,17-20H,7,13H2,1-6H3,(H,26,28)/t17-,18+,19-,20-,25-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxobutan-2-yl] (1R,5R,6R,7R)-3-(2,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124764101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).