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

C27H41BrN2O5S — CID 23951446

IUPACbut-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C27H41BrN2O5S/c1-8-10-14-35-24(34)18-19-22(32)29(12-13-31)21(27(19)15-17(28)20(18)36-27)23(33)30(11-9-2)26(6,7)16-25(3,4)5/h8-9,17-21,31H,1-2,10-16H2,3-7H3/t17?,18-,19-,20-,21?,27?/m0/s1
InChIKeyRXAIWLXFTMVOMC-XGEJWBMBSA-N
MW585.61 g/mol
LogP3.79
Rot. Bonds11

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

but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951446) has the molecular formula C27H41BrN2O5S and a molecular weight of 585.61 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23951446
Molecular FormulaC27H41BrN2O5S
Molecular Weight585.61 g/mol
Exact Mass584.19
IUPAC Namebut-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C27H41BrN2O5S/c1-8-10-14-35-24(34)18-19-22(32)29(12-13-31)21(27(19)15-17(28)20(18)36-27)23(33)30(11-9-2)26(6,7)16-25(3,4)5/h8-9,17-21,31H,1-2,10-16H2,3-7H3/t17?,18-,19-,20-,21?,27?/m0/s1
InChIKeyRXAIWLXFTMVOMC-XGEJWBMBSA-N
XLogP3.79
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 53.79
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,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781008
but-3-enyl (5S,6S,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810898
hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839480
pent-4-enyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781827
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
but-3-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923700
but-3-enyl (5S,6R,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810825
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
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
ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083687
pent-4-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781948
hex-5-enyl (5S,6R,7R)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752766

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951446) is but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1S3.
What is the InChIKey of but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is RXAIWLXFTMVOMC-XGEJWBMBSA-N. The full InChI is InChI=1S/C27H41BrN2O5S/c1-8-10-14-35-24(34)18-19-22(32)29(12-13-31)21(27(19)15-17(28)20(18)36-27)23(33)30(11-9-2)26(6,7)16-25(3,4)5/h8-9,17-21,31H,1-2,10-16H2,3-7H3/t17?,18-,19-,20-,21?,27?/m0/s1.
What are the key properties of but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 585.61 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).