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

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

prop-2-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23839185) has the molecular formula C25H38N2O5S and a molecular weight of 478.66 g/mol. Its IUPAC name is prop-2-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(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-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23839185
Molecular Formula	C25H38N2O5S
Molecular Weight	478.66 g/mol
Exact Mass	478.25
IUPAC Name	prop-2-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(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([C@H](C)CO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@]1(C)S3
InChI	InChI=1S/C25H38N2O5S/c1-7-10-16(4)26(13-8-2)22(30)20-25-12-11-24(6,33-25)19(23(31)32-14-9-3)18(25)21(29)27(20)17(5)15-28/h8-9,16-20,28H,2-3,7,10-15H2,1,4-6H3/t16?,17-,18+,19-,20?,24+,25?/m1/s1
InChIKey	NIBAFFYKTFFXAP-OYMSSOMYSA-N
XLogP	2.78
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	2.78
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 prop-2-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(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-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23839185) is prop-2-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(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-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(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-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(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([C@H](C)CO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@]1(C)S3.

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

The InChIKey is NIBAFFYKTFFXAP-OYMSSOMYSA-N. The full InChI is InChI=1S/C25H38N2O5S/c1-7-10-16(4)26(13-8-2)22(30)20-25-12-11-24(6,33-25)19(23(31)32-14-9-3)18(25)21(29)27(20)17(5)15-28/h8-9,16-20,28H,2-3,7,10-15H2,1,4-6H3/t16?,17-,18+,19-,20?,24+,25?/m1/s1.

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

prop-2-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 478.66 g/mol, XLogP of 2.78, 11 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-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23839185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).