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

C26H32N2O5 — CID 98112007

IUPAC[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-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=C[C@]3(CN(c4cc(C)cc(C)c4)C(=O)[C@H]13)O2)C(=O)NC1CCCC1
InChIInChI=1S/C26H32N2O5/c1-4-19(23(29)27-17-7-5-6-8-17)32-25(31)21-20-9-10-26(33-20)14-28(24(30)22(21)26)18-12-15(2)11-16(3)13-18/h9-13,17,19-22H,4-8,14H2,1-3H3,(H,27,29)/t19-,20-,21-,22-,26+/m0/s1
InChIKeyYLPKDSMBYDEWEI-LEUUJVKFSA-N
MW452.55 g/mol
LogP2.97
Rot. Bonds6

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

[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 98112007) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID98112007
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-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=C[C@]3(CN(c4cc(C)cc(C)c4)C(=O)[C@H]13)O2)C(=O)NC1CCCC1
InChIInChI=1S/C26H32N2O5/c1-4-19(23(29)27-17-7-5-6-8-17)32-25(31)21-20-9-10-26(33-20)14-28(24(30)22(21)26)18-12-15(2)11-16(3)13-18/h9-13,17,19-22H,4-8,14H2,1-3H3,(H,27,29)/t19-,20-,21-,22-,26+/m0/s1
InChIKeyYLPKDSMBYDEWEI-LEUUJVKFSA-N
XLogP2.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (1R,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 51716686
[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98111988
[2-(cyclopentylamino)-2-oxoethyl] (1S,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11903330
[2-(cyclohexylamino)-2-oxoethyl] (1S,5S,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98111425
[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl] (1S,5R,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124764365
[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1R,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98111985
[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl] (1S,5S,6R,7R)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100884770
[(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
ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163074797
methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
methyl (1S,5S,6S,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306219

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 98112007) is [(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-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-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-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=C[C@]3(CN(c4cc(C)cc(C)c4)C(=O)[C@H]13)O2)C(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is YLPKDSMBYDEWEI-LEUUJVKFSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-4-19(23(29)27-17-7-5-6-8-17)32-25(31)21-20-9-10-26(33-20)14-28(24(30)22(21)26)18-12-15(2)11-16(3)13-18/h9-13,17,19-22H,4-8,14H2,1-3H3,(H,27,29)/t19-,20-,21-,22-,26+/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] (1S,5R,6R,7S)-3-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 98112007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).