but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H45BrN2O6 — CID 23782238

IUPACbut-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C33H45BrN2O6/c1-8-10-17-41-30(40)24-25-28(38)36(23(19-37)21-14-12-11-13-15-21)27(33(25)18-22(34)26(24)42-33)29(39)35(16-9-2)32(6,7)20-31(3,4)5/h8-9,11-15,22-27,37H,1-2,10,16-20H2,3-7H3/t22?,23-,24+,25+,26+,27?,33?/m1/s1
InChIKeyHAVCHTMGJBXDGO-YOZHOSEYSA-N
MW645.64 g/mol
LogP4.82
Rot. Bonds12

About but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23782238) has the molecular formula C33H45BrN2O6 and a molecular weight of 645.64 g/mol. Its IUPAC name is but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23782238
Molecular FormulaC33H45BrN2O6
Molecular Weight645.64 g/mol
Exact Mass644.25
IUPAC Namebut-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C33H45BrN2O6/c1-8-10-17-41-30(40)24-25-28(38)36(23(19-37)21-14-12-11-13-15-21)27(33(25)18-22(34)26(24)42-33)29(39)35(16-9-2)32(6,7)20-31(3,4)5/h8-9,11-15,22-27,37H,1-2,10,16-20H2,3-7H3/t22?,23-,24+,25+,26+,27?,33?/m1/s1
InChIKeyHAVCHTMGJBXDGO-YOZHOSEYSA-N
XLogP4.82
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.64
LogP ≤ 54.82
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'}

Analyze but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922814
but-3-enyl (5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782170
pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839867
but-3-enyl (5R,6S,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782234
prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23868104
pent-4-enyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782231
hex-5-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896074
pent-4-enyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896018
ethyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751809
ethyl (1S,2S,5R,6R,7S)-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-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843170
[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23899607
(5R,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23811154

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23782238) is but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1O3.
What is the InChIKey of but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is HAVCHTMGJBXDGO-YOZHOSEYSA-N. The full InChI is InChI=1S/C33H45BrN2O6/c1-8-10-17-41-30(40)24-25-28(38)36(23(19-37)21-14-12-11-13-15-21)27(33(25)18-22(34)26(24)42-33)29(39)35(16-9-2)32(6,7)20-31(3,4)5/h8-9,11-15,22-27,37H,1-2,10,16-20H2,3-7H3/t22?,23-,24+,25+,26+,27?,33?/m1/s1.
What are the key properties of but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 645.64 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5R,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23782238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).