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

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

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25083711) has the molecular formula C25H40N2O5S and a molecular weight of 480.67 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25083711
Molecular Formula	C25H40N2O5S
Molecular Weight	480.67 g/mol
Exact Mass	480.27
IUPAC Name	ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(CCCCC)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC(C)C12S3
InChI	InChI=1S/C25H40N2O5S/c1-6-10-11-13-26(12-7-2)23(30)21-25-16(5)14-18(33-25)19(24(31)32-9-4)20(25)22(29)27(21)17(8-3)15-28/h7,16-21,28H,2,6,8-15H2,1,3-5H3/t16?,17?,18-,19+,20+,21?,25?/m1/s1
InChIKey	QHPFFQVCKXZYHW-SZXLNZMYSA-N
XLogP	2.86
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(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-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25083711) is ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(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-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(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-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCCCC)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC(C)C12S3.

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

The InChIKey is QHPFFQVCKXZYHW-SZXLNZMYSA-N. The full InChI is InChI=1S/C25H40N2O5S/c1-6-10-11-13-26(12-7-2)23(30)21-25-16(5)14-18(33-25)19(24(31)32-9-4)20(25)22(29)27(21)17(8-3)15-28/h7,16-21,28H,2,6,8-15H2,1,3-5H3/t16?,17?,18-,19+,20+,21?,25?/m1/s1.

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

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)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, 12 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-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25083711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).