ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25075231) has the molecular formula C28H44N2O5S and a molecular weight of 520.74 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25075231
Molecular Formula	C28H44N2O5S
Molecular Weight	520.74 g/mol
Exact Mass	520.30
IUPAC Name	ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3)C1CCCCC1
InChI	InChI=1S/C28H44N2O5S/c1-6-14-29(19-12-10-9-11-13-19)26(33)24-28-18(5)15-21(36-28)22(27(34)35-8-3)23(28)25(32)30(24)20(16-31)17(4)7-2/h6,17-24,31H,1,7-16H2,2-5H3/t17-,18?,20-,21-,22+,23-,24?,28?/m0/s1
InChIKey	DAAJPJQQDNGOMS-WEFKSMTNSA-N
XLogP	3.64
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25075231) is ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3)C1CCCCC1.

What is the InChIKey of ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DAAJPJQQDNGOMS-WEFKSMTNSA-N. The full InChI is InChI=1S/C28H44N2O5S/c1-6-14-29(19-12-10-9-11-13-19)26(33)24-28-18(5)15-21(36-28)22(27(34)35-8-3)23(28)25(32)30(24)20(16-31)17(4)7-2/h6,17-24,31H,1,7-16H2,2-5H3/t17-,18?,20-,21-,22+,23-,24?,28?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 520.74 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25075231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).