[(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

C27H34N2O5 — CID 98111988

IUPAC[(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
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)C(C)C)[C@@H]4C2=O)c1
InChIInChI=1S/C27H34N2O5/c1-15(2)23(24(30)28-18-7-5-6-8-18)33-26(32)21-20-9-10-27(34-20)14-29(25(31)22(21)27)19-12-16(3)11-17(4)13-19/h9-13,15,18,20-23H,5-8,14H2,1-4H3,(H,28,30)/t20-,21-,22+,23-,27+/m0/s1
InChIKeyXKFZCVNDBSGGSG-XJYXAJQWSA-N
MW466.58 g/mol
LogP3.22
Rot. Bonds6

About [(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

[(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 (PubChem CID 98111988) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98111988
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name[(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
SMILESCc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)C(C)C)[C@@H]4C2=O)c1
InChIInChI=1S/C27H34N2O5/c1-15(2)23(24(30)28-18-7-5-6-8-18)33-26(32)21-20-9-10-27(34-20)14-29(25(31)22(21)27)19-12-16(3)11-17(4)13-19/h9-13,15,18,20-23H,5-8,14H2,1-4H3,(H,28,30)/t20-,21-,22+,23-,27+/m0/s1
InChIKeyXKFZCVNDBSGGSG-XJYXAJQWSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 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)-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
[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
[(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
[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)-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
methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
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
methyl (1R,5S,6R,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350413
propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124714686
2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11874811

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C)cc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O[C@H](C(=O)NC3CCCC3)C(C)C)[C@@H]4C2=O)c1.
What is the InChIKey of [(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?
The InChIKey is XKFZCVNDBSGGSG-XJYXAJQWSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-15(2)23(24(30)28-18-7-5-6-8-18)33-26(32)21-20-9-10-27(34-20)14-29(25(31)22(21)27)19-12-16(3)11-17(4)13-19/h9-13,15,18,20-23H,5-8,14H2,1-4H3,(H,28,30)/t20-,21-,22+,23-,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 466.58 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98111988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).