prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C23H33BrN2O5S — CID 23979684

IUPACprop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)C(C)C)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C23H33BrN2O5S/c1-5-9-25(14(3)4)21(29)19-23-13-15(24)18(32-23)16(22(30)31-12-6-2)17(23)20(28)26(19)10-7-8-11-27/h5-6,14-19,27H,1-2,7-13H2,3-4H3/t15?,16-,17+,18-,19?,23?/m1/s1
InChIKeyHGIQXTSZOBWSNX-JRABERMGSA-N
MW529.50 g/mol
LogP2.38
Rot. Bonds11

About prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979684) has the molecular formula C23H33BrN2O5S and a molecular weight of 529.50 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-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 Nameprop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23979684
Molecular FormulaC23H33BrN2O5S
Molecular Weight529.50 g/mol
Exact Mass528.13
IUPAC Nameprop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)C(C)C)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C23H33BrN2O5S/c1-5-9-25(14(3)4)21(29)19-23-13-15(24)18(32-23)16(22(30)31-12-6-2)17(23)20(28)26(19)10-7-8-11-27/h5-6,14-19,27H,1-2,7-13H2,3-4H3/t15?,16-,17+,18-,19?,23?/m1/s1
InChIKeyHGIQXTSZOBWSNX-JRABERMGSA-N
XLogP2.38
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810110
pent-4-enyl (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895771
hex-5-enyl (5S,6R,7R)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979557
ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950758
prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089337
but-3-enyl (5S,6R,7R)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839500
(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953608
prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752762
prop-2-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781960
prop-2-enyl (5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895634
(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869923
prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867839

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-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 prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979684) is prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-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 prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-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 prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-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]2SC3(CC2Br)C(C(=O)N(CC=C)C(C)C)N(CCCCO)C(=O)[C@H]13.
What is the InChIKey of prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-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 HGIQXTSZOBWSNX-JRABERMGSA-N. The full InChI is InChI=1S/C23H33BrN2O5S/c1-5-9-25(14(3)4)21(29)19-23-13-15(24)18(32-23)16(22(30)31-12-6-2)17(23)20(28)26(19)10-7-8-11-27/h5-6,14-19,27H,1-2,7-13H2,3-4H3/t15?,16-,17+,18-,19?,23?/m1/s1.
What are the key properties of prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
prop-2-enyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-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 529.50 g/mol, XLogP of 2.38, 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,6S,7S)-8-bromo-3-(4-hydroxybutyl)-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 23979684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).