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

C24H36N2O5S — CID 23751690

IUPACethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-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@@]3(C)CCC12S3)C1CCCCC1
InChIInChI=1S/C24H36N2O5S/c1-4-13-25(16-9-7-6-8-10-16)21(29)19-24-12-11-23(3,32-24)18(22(30)31-5-2)17(24)20(28)26(19)14-15-27/h4,16-19,27H,1,5-15H2,2-3H3/t17-,18-,19?,23+,24?/m0/s1
InChIKeyVAPXQHIRWTXYIZ-TUMHKSBJSA-N
MW464.63 g/mol
LogP2.37
Rot. Bonds8

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

ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751690) has the molecular formula C24H36N2O5S and a molecular weight of 464.63 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23751690
Molecular FormulaC24H36N2O5S
Molecular Weight464.63 g/mol
Exact Mass464.23
IUPAC Nameethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-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@@]3(C)CCC12S3)C1CCCCC1
InChIInChI=1S/C24H36N2O5S/c1-4-13-25(16-9-7-6-8-10-16)21(29)19-24-12-11-23(3,32-24)18(22(30)31-5-2)17(24)20(28)26(19)14-15-27/h4,16-19,27H,1,5-15H2,2-3H3/t17-,18-,19?,23+,24?/m0/s1
InChIKeyVAPXQHIRWTXYIZ-TUMHKSBJSA-N
XLogP2.37
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 52.37
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)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751690) is ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-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@@]3(C)CCC12S3)C1CCCCC1.
What is the InChIKey of ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is VAPXQHIRWTXYIZ-TUMHKSBJSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-4-13-25(16-9-7-6-8-10-16)21(29)19-24-12-11-23(3,32-24)18(22(30)31-5-2)17(24)20(28)26(19)14-15-27/h4,16-19,27H,1,5-15H2,2-3H3/t17-,18-,19?,23+,24?/m0/s1.
What are the key properties of ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).