[(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

C25H30N2O5 — CID 51716686

IUPAC[(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
SMILESCc1cc(C)cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O[C@@H](C)C(=O)NC3CCCC3)[C@@H]4C2=O)c1
InChIInChI=1S/C25H30N2O5/c1-14-10-15(2)12-18(11-14)27-13-25-9-8-19(32-25)20(21(25)23(27)29)24(30)31-16(3)22(28)26-17-6-4-5-7-17/h8-12,16-17,19-21H,4-7,13H2,1-3H3,(H,26,28)/t16-,19-,20-,21+,25-/m0/s1
InChIKeyHDJFCOMZLLMTGQ-YEMMZOHUSA-N
MW438.52 g/mol
LogP2.58
Rot. Bonds5

About [(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

[(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 (PubChem CID 51716686) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID51716686
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[(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
SMILESCc1cc(C)cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O[C@@H](C)C(=O)NC3CCCC3)[C@@H]4C2=O)c1
InChIInChI=1S/C25H30N2O5/c1-14-10-15(2)12-18(11-14)27-13-25-9-8-19(32-25)20(21(25)23(27)29)24(30)31-16(3)22(28)26-17-6-4-5-7-17/h8-12,16-17,19-21H,4-7,13H2,1-3H3,(H,26,28)/t16-,19-,20-,21+,25-/m0/s1
InChIKeyHDJFCOMZLLMTGQ-YEMMZOHUSA-N
XLogP2.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.58
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-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 with MolForge

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Related Compounds

[(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
[(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
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
propan-2-yl (1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154808652

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C)cc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O[C@@H](C)C(=O)NC3CCCC3)[C@@H]4C2=O)c1.
What is the InChIKey of [(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?
The InChIKey is HDJFCOMZLLMTGQ-YEMMZOHUSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-14-10-15(2)12-18(11-14)27-13-25-9-8-19(32-25)20(21(25)23(27)29)24(30)31-16(3)22(28)26-17-6-4-5-7-17/h8-12,16-17,19-21H,4-7,13H2,1-3H3,(H,26,28)/t16-,19-,20-,21+,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 438.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 51716686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).