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

C31H40BrClN2O5S — CID 23810907

IUPAChex-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
SMILESC=CCCCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13
InChIInChI=1S/C31H40BrClN2O5S/c1-5-8-9-10-16-40-30(39)24-25-28(37)35(23(18-36)19(4)7-3)27(31(25)17-22(32)26(24)41-31)29(38)34(15-6-2)21-13-11-20(33)12-14-21/h5-6,11-14,19,22-27,36H,1-2,7-10,15-18H2,3-4H3/t19-,22?,23-,24+,25-,26+,27?,31?/m0/s1
InChIKeyADAXNUJCPOVLOZ-JPBSHAEGSA-N
MW668.09 g/mol
LogP5.63
Rot. Bonds14

About 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

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 (PubChem CID 23810907) has the molecular formula C31H40BrClN2O5S and a molecular weight of 668.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehex-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
PubChem CID23810907
Molecular FormulaC31H40BrClN2O5S
Molecular Weight668.09 g/mol
Exact Mass666.15
IUPAC Namehex-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
SMILESC=CCCCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13
InChIInChI=1S/C31H40BrClN2O5S/c1-5-8-9-10-16-40-30(39)24-25-28(37)35(23(18-36)19(4)7-3)27(31(25)17-22(32)26(24)41-31)29(38)34(15-6-2)21-13-11-20(33)12-14-21/h5-6,11-14,19,22-27,36H,1-2,7-10,15-18H2,3-4H3/t19-,22?,23-,24+,25-,26+,27?,31?/m0/s1
InChIKeyADAXNUJCPOVLOZ-JPBSHAEGSA-N
XLogP5.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.09
LogP ≤ 55.63
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

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
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
pent-4-enyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923687
prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2-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 23951464
pent-4-enyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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 23979512
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
(5S,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-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 23869884
(5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-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 23754723
(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
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
(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841632
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc(Cl)cc2)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13.
What is the InChIKey of 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?
The InChIKey is ADAXNUJCPOVLOZ-JPBSHAEGSA-N. The full InChI is InChI=1S/C31H40BrClN2O5S/c1-5-8-9-10-16-40-30(39)24-25-28(37)35(23(18-36)19(4)7-3)27(31(25)17-22(32)26(24)41-31)29(38)34(15-6-2)21-13-11-20(33)12-14-21/h5-6,11-14,19,22-27,36H,1-2,7-10,15-18H2,3-4H3/t19-,22?,23-,24+,25-,26+,27?,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 668.09 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23810907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).