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

C23H36N2O5S — CID 23728337

IUPACethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12S3)C(C)C
InChIInChI=1S/C23H36N2O5S/c1-6-12-24(15(3)4)20(28)18-23-11-10-22(5,31-23)17(21(29)30-7-2)16(23)19(27)25(18)13-8-9-14-26/h6,15-18,26H,1,7-14H2,2-5H3/t16-,17-,18?,22+,23?/m0/s1
InChIKeyCSBUSHCLVVPQMB-DGJWLCLJSA-N
MW452.62 g/mol
LogP2.23
Rot. Bonds10

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

ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23728337) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23728337
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC Nameethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12S3)C(C)C
InChIInChI=1S/C23H36N2O5S/c1-6-12-24(15(3)4)20(28)18-23-11-10-22(5,31-23)17(21(29)30-7-2)16(23)19(27)25(18)13-8-9-14-26/h6,15-18,26H,1,7-14H2,2-5H3/t16-,17-,18?,22+,23?/m0/s1
InChIKeyCSBUSHCLVVPQMB-DGJWLCLJSA-N
XLogP2.23
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23728337) is ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12S3)C(C)C.
What is the InChIKey of ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is CSBUSHCLVVPQMB-DGJWLCLJSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-6-12-24(15(3)4)20(28)18-23-11-10-22(5,31-23)17(21(29)30-7-2)16(23)19(27)25(18)13-8-9-14-26/h6,15-18,26H,1,7-14H2,2-5H3/t16-,17-,18?,22+,23?/m0/s1.
What are the key properties of ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 452.62 g/mol, XLogP of 2.23, 10 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-(4-hydroxybutyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23728337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).