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

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

prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867495) has the molecular formula C28H44N2O5S and a molecular weight of 520.74 g/mol. Its IUPAC name is prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-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	prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23867495
Molecular Formula	C28H44N2O5S
Molecular Weight	520.74 g/mol
Exact Mass	520.30
IUPAC Name	prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCCCC)C23CC[C@]1(C)S3
InChI	InChI=1S/C28H44N2O5S/c1-5-8-11-17-29(16-6-2)25(33)23-28-15-14-27(4,36-28)22(26(34)35-20-7-3)21(28)24(32)30(23)18-12-9-10-13-19-31/h6-7,21-23,31H,2-3,5,8-20H2,1,4H3/t21-,22+,23?,27-,28?/m0/s1
InChIKey	UYEMXDWVGMSYPQ-PJDCMPEISA-N
XLogP	3.95
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	3.95
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 prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-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 prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867495) is prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-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 prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-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 prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCCCC)C23CC[C@]1(C)S3.

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

The InChIKey is UYEMXDWVGMSYPQ-PJDCMPEISA-N. The full InChI is InChI=1S/C28H44N2O5S/c1-5-8-11-17-29(16-6-2)25(33)23-28-15-14-27(4,36-28)22(26(34)35-20-7-3)21(28)24(32)30(23)18-12-9-10-13-19-31/h6-7,21-23,31H,2-3,5,8-20H2,1,4H3/t21-,22+,23?,27-,28?/m0/s1.

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

prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-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 520.74 g/mol, XLogP of 3.95, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-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 23867495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).