hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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

C33H54N2O5S — CID 23979434

IUPAChex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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
SMILESC=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@@]1(C)S3
InChIInChI=1S/C33H54N2O5S/c1-11-13-14-15-19-40-29(39)25-24-27(37)35(23(20-36)22(3)4)26(33(24)17-16-32(25,10)41-33)28(38)34(18-12-2)31(8,9)21-30(5,6)7/h11-12,22-26,36H,1-2,13-21H2,3-10H3/t23-,24-,25-,26?,32+,33?/m0/s1
InChIKeyZBQFRMXWHTXFQD-QDAAONFDSA-N
MW590.87 g/mol
LogP5.61
Rot. Bonds14

About hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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

hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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 (PubChem CID 23979434) has the molecular formula C33H54N2O5S and a molecular weight of 590.87 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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.

Molecular Properties

Compound Namehex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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
PubChem CID23979434
Molecular FormulaC33H54N2O5S
Molecular Weight590.87 g/mol
Exact Mass590.38
IUPAC Namehex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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
SMILESC=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@@]1(C)S3
InChIInChI=1S/C33H54N2O5S/c1-11-13-14-15-19-40-29(39)25-24-27(37)35(23(20-36)22(3)4)26(33(24)17-16-32(25,10)41-33)28(38)34(18-12-2)31(8,9)21-30(5,6)7/h11-12,22-26,36H,1-2,13-21H2,3-10H3/t23-,24-,25-,26?,32+,33?/m0/s1
InChIKeyZBQFRMXWHTXFQD-QDAAONFDSA-N
XLogP5.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 55.61
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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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 with MolForge

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Related Compounds

hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-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 23810672
pent-4-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 23867428
hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23839356
hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-7-methyl-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 23923600
pent-4-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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 23951249
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
hex-5-enyl (5S,6R,7S)-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 25080480
hex-5-enyl (5S,6S,7R)-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 25089812
hex-5-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895354
ethyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950441
but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839354
pent-4-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752437

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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?
The IUPAC name of hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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 23979434) is hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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.
What is the SMILES notation for hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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?
The canonical SMILES for hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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 is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@@]1(C)S3.
What is the InChIKey of hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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?
The InChIKey is ZBQFRMXWHTXFQD-QDAAONFDSA-N. The full InChI is InChI=1S/C33H54N2O5S/c1-11-13-14-15-19-40-29(39)25-24-27(37)35(23(20-36)22(3)4)26(33(24)17-16-32(25,10)41-33)28(38)34(18-12-2)31(8,9)21-30(5,6)7/h11-12,22-26,36H,1-2,13-21H2,3-10H3/t23-,24-,25-,26?,32+,33?/m0/s1.
What are the key properties of hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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?
hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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 has a molecular weight of 590.87 g/mol, XLogP of 5.61, 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,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-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 is sourced from PubChem (CID 23979434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).