hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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

C32H44N2O5S — CID 23895508

IUPAChex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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
SMILESC=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@H]1S3
InChIInChI=1S/C32H44N2O5S/c1-7-9-10-11-18-39-31(38)25-24-15-16-32(40-24)26(25)29(36)34(23(19-35)20(3)4)28(32)30(37)33(17-8-2)27-21(5)13-12-14-22(27)6/h7-8,12-14,20,23-26,28,35H,1-2,9-11,15-19H2,3-6H3/t23-,24+,25-,26-,28?,32?/m0/s1
InChIKeyAAYYZMWRTXIAPX-MUNRHRQCSA-N
MW568.78 g/mol
LogP4.83
Rot. Bonds13

About hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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

hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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 (PubChem CID 23895508) has the molecular formula C32H44N2O5S and a molecular weight of 568.78 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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.

Molecular Properties

Compound Namehex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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
PubChem CID23895508
Molecular FormulaC32H44N2O5S
Molecular Weight568.78 g/mol
Exact Mass568.30
IUPAC Namehex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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
SMILESC=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@H]1S3
InChIInChI=1S/C32H44N2O5S/c1-7-9-10-11-18-39-31(38)25-24-15-16-32(40-24)26(25)29(36)34(23(19-35)20(3)4)28(32)30(37)33(17-8-2)27-21(5)13-12-14-22(27)6/h7-8,12-14,20,23-26,28,35H,1-2,9-11,15-19H2,3-6H3/t23-,24+,25-,26-,28?,32?/m0/s1
InChIKeyAAYYZMWRTXIAPX-MUNRHRQCSA-N
XLogP4.83
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.78
LogP ≤ 54.83
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,6S,7R)-2-[(2,6-dimethylphenyl)-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 with MolForge

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Related Compounds

pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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 23923589
hex-5-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-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 23923593
pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895463
hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088694
hex-5-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867602
hex-5-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979499
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23925347
pent-4-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-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 23752612
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-[(2,5-dimethylphenyl)-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 23781556
hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089303
prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867598

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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?
The IUPAC name of hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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 23895508) is hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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.
What is the SMILES notation for hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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?
The canonical SMILES for hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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 is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@H]1S3.
What is the InChIKey of hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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?
The InChIKey is AAYYZMWRTXIAPX-MUNRHRQCSA-N. The full InChI is InChI=1S/C32H44N2O5S/c1-7-9-10-11-18-39-31(38)25-24-15-16-32(40-24)26(25)29(36)34(23(19-35)20(3)4)28(32)30(37)33(17-8-2)27-21(5)13-12-14-22(27)6/h7-8,12-14,20,23-26,28,35H,1-2,9-11,15-19H2,3-6H3/t23-,24+,25-,26-,28?,32?/m0/s1.
What are the key properties of hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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?
hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-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 has a molecular weight of 568.78 g/mol, XLogP of 4.83, 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,6S,7R)-2-[(2,6-dimethylphenyl)-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 is sourced from PubChem (CID 23895508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).