ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate

C27H33N3O6 — CID 98111120

IUPACethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H33N3O6/c1-6-35-24(34)15-8-7-9-17(14-15)30-20(22(32)29-25(2,3)4)27-13-12-26(5,36-27)18(19(27)23(30)33)21(31)28-16-10-11-16/h7-9,12-14,16,18-20H,6,10-11H2,1-5H3,(H,28,31)(H,29,32)/t18-,19+,20+,26+,27+/m0/s1
InChIKeyJITJXNRZRRHLIV-KCQDNIDCSA-N
MW495.58 g/mol
LogP2.10
Rot. Bonds6

About ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate

ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate (PubChem CID 98111120) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate
PubChem CID98111120
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Nameethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H33N3O6/c1-6-35-24(34)15-8-7-9-17(14-15)30-20(22(32)29-25(2,3)4)27-13-12-26(5,36-27)18(19(27)23(30)33)21(31)28-16-10-11-16/h7-9,12-14,16,18-20H,6,10-11H2,1-5H3,(H,28,31)(H,29,32)/t18-,19+,20+,26+,27+/m0/s1
InChIKeyJITJXNRZRRHLIV-KCQDNIDCSA-N
XLogP2.10
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate with MolForge

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Related Compounds

(1S,2S,5R,6R,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 1469890
(1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765899
(1R,2R,5S,6R,7R)-2-N-tert-butyl-3-(3-fluorophenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828206
(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110889
2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220081
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766301
(1S,2R,5S,6R,7R)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765973
(1R,2S,5R,6S,7R)-3-tert-butyl-2-N,6-N-dicyclopentyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110811
2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220147
(1R,2S,5R,6S,7S)-2-N-tert-butyl-3-(4-cyclohexylphenyl)-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111149
6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220117
ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate
CID 100811378

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate?
The IUPAC name of ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate (CID 98111120) is ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate?
The canonical SMILES for ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1.
What is the InChIKey of ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate?
The InChIKey is JITJXNRZRRHLIV-KCQDNIDCSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-6-35-24(34)15-8-7-9-17(14-15)30-20(22(32)29-25(2,3)4)27-13-12-26(5,36-27)18(19(27)23(30)33)21(31)28-16-10-11-16/h7-9,12-14,16,18-20H,6,10-11H2,1-5H3,(H,28,31)(H,29,32)/t18-,19+,20+,26+,27+/m0/s1.
What are the key properties of ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate?
ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate has a molecular weight of 495.58 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,2S,5S,6R,7R)-2-(tert-butylcarbamoyl)-6-(cyclopropylcarbamoyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]benzoate is sourced from PubChem (CID 98111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).