ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H40N2O5S — CID 25083687

IUPACethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C25H40N2O5S/c1-8-12-27(24(6,7)15-23(3,4)5)21(30)19-25-11-10-16(33-25)17(22(31)32-9-2)18(25)20(29)26(19)13-14-28/h8,16-19,28H,1,9-15H2,2-7H3/t16-,17+,18+,19?,25?/m1/s1
InChIKeyRZAQFGDXABVPSO-DHMVEAENSA-N
MW480.67 g/mol
LogP2.86
Rot. Bonds9

About ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25083687) has the molecular formula C25H40N2O5S and a molecular weight of 480.67 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25083687
Molecular FormulaC25H40N2O5S
Molecular Weight480.67 g/mol
Exact Mass480.27
IUPAC Nameethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C25H40N2O5S/c1-8-12-27(24(6,7)15-23(3,4)5)21(30)19-25-11-10-16(33-25)17(22(31)32-9-2)18(25)20(29)26(19)13-14-28/h8,16-19,28H,1,9-15H2,2-7H3/t16-,17+,18+,19?,25?/m1/s1
InChIKeyRZAQFGDXABVPSO-DHMVEAENSA-N
XLogP2.86
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082228
ethyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089213
(5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25080519
(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25075340
ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075055
ethyl (5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781008
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075228
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076686
ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076694
ethyl (5R,6R,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089669
but-3-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089313
but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076806

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25083687) is ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3)C(C)(C)CC(C)(C)C.
What is the InChIKey of ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is RZAQFGDXABVPSO-DHMVEAENSA-N. The full InChI is InChI=1S/C25H40N2O5S/c1-8-12-27(24(6,7)15-23(3,4)5)21(30)19-25-11-10-16(33-25)17(22(31)32-9-2)18(25)20(29)26(19)13-14-28/h8,16-19,28H,1,9-15H2,2-7H3/t16-,17+,18+,19?,25?/m1/s1.
What are the key properties of ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 480.67 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25083687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).