hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H39BrN2O6S — CID 23923714

IUPAChex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C30H39BrN2O6S/c1-5-8-9-10-16-39-29(37)23-24-27(35)33(19(7-3)18-34)26(30(24)17-22(31)25(23)40-30)28(36)32(15-6-2)20-11-13-21(38-4)14-12-20/h5-6,11-14,19,22-26,34H,1-2,7-10,15-18H2,3-4H3/t19-,22?,23-,24-,25-,26?,30?/m0/s1
InChIKeyVTLMEDFHHWZXDW-FXQDNFNNSA-N
MW635.62 g/mol
LogP4.35
Rot. Bonds14

About hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23923714) has the molecular formula C30H39BrN2O6S and a molecular weight of 635.62 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namehex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23923714
Molecular FormulaC30H39BrN2O6S
Molecular Weight635.62 g/mol
Exact Mass634.17
IUPAC Namehex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C30H39BrN2O6S/c1-5-8-9-10-16-39-29(37)23-24-27(35)33(19(7-3)18-34)26(30(24)17-22(31)25(23)40-30)28(36)32(15-6-2)20-11-13-21(38-4)14-12-20/h5-6,11-14,19,22-26,34H,1-2,7-10,15-18H2,3-4H3/t19-,22?,23-,24-,25-,26?,30?/m0/s1
InChIKeyVTLMEDFHHWZXDW-FXQDNFNNSA-N
XLogP4.35
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23839643
hex-5-enyl (5S,6S,7S)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810907
ethyl (5S,6R,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781091
hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-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 23923713
but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752720
(5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754807
ethyl (5S,6R,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950777
ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751909
(5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783800
(5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953655
(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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 23897923
hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781829

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923714) is hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1S3.
What is the InChIKey of hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is VTLMEDFHHWZXDW-FXQDNFNNSA-N. The full InChI is InChI=1S/C30H39BrN2O6S/c1-5-8-9-10-16-39-29(37)23-24-27(35)33(19(7-3)18-34)26(30(24)17-22(31)25(23)40-30)28(36)32(15-6-2)20-11-13-21(38-4)14-12-20/h5-6,11-14,19,22-26,34H,1-2,7-10,15-18H2,3-4H3/t19-,22?,23-,24-,25-,26?,30?/m0/s1.
What are the key properties of hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 635.62 g/mol, XLogP of 4.35, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23923714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).