hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C36H44N2O5S — CID 23867535

IUPAChex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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](CO)c3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@]1(C)S3
InChIInChI=1S/C36H44N2O5S/c1-6-8-9-13-22-43-34(42)29-28-32(40)38(27(23-39)26-17-11-10-12-18-26)31(36(28)20-19-35(29,5)44-36)33(41)37(21-7-2)30-24(3)15-14-16-25(30)4/h6-7,10-12,14-18,27-29,31,39H,1-2,8-9,13,19-23H2,3-5H3/t27-,28+,29-,31?,35+,36?/m1/s1
InChIKeyXRJMCAHIDFCLOD-UNGIMTDCSA-N
MW616.82 g/mol
LogP5.94
Rot. Bonds13

About hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867535) has the molecular formula C36H44N2O5S and a molecular weight of 616.82 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namehex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23867535
Molecular FormulaC36H44N2O5S
Molecular Weight616.82 g/mol
Exact Mass616.30
IUPAC Namehex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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](CO)c3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@]1(C)S3
InChIInChI=1S/C36H44N2O5S/c1-6-8-9-13-22-43-34(42)29-28-32(40)38(27(23-39)26-17-11-10-12-18-26)31(36(28)20-19-35(29,5)44-36)33(41)37(21-7-2)30-24(3)15-14-16-25(30)4/h6-7,10-12,14-18,27-29,31,39H,1-2,8-9,13,19-23H2,3-5H3/t27-,28+,29-,31?,35+,36?/m1/s1
InChIKeyXRJMCAHIDFCLOD-UNGIMTDCSA-N
XLogP5.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.82
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

but-3-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781542
pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781794
pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951417
but-3-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781797
ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894624
hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951301
but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839416
hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839225
but-3-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076445
hex-5-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839288
ethyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894617
pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951161

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867535) is hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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](CO)c3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@]1(C)S3.
What is the InChIKey of hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is XRJMCAHIDFCLOD-UNGIMTDCSA-N. The full InChI is InChI=1S/C36H44N2O5S/c1-6-8-9-13-22-43-34(42)29-28-32(40)38(27(23-39)26-17-11-10-12-18-26)31(36(28)20-19-35(29,5)44-36)33(41)37(21-7-2)30-24(3)15-14-16-25(30)4/h6-7,10-12,14-18,27-29,31,39H,1-2,8-9,13,19-23H2,3-5H3/t27-,28+,29-,31?,35+,36?/m1/s1.
What are the key properties of hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 616.82 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).