but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C22H32N2O5S — CID 25083263

IUPACbut-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)C)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C22H32N2O5S/c1-5-7-13-29-21(28)16-15-8-9-22(30-15)17(16)19(26)24(11-12-25)18(22)20(27)23(10-6-2)14(3)4/h5-6,14-18,25H,1-2,7-13H2,3-4H3/t15-,16+,17-,18?,22?/m0/s1
InChIKeyHKPOFCIFMDHTCL-YFXBJVGISA-N
MW436.57 g/mol
LogP1.61
Rot. Bonds10

About but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25083263) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25083263
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Namebut-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)C)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C22H32N2O5S/c1-5-7-13-29-21(28)16-15-8-9-22(30-15)17(16)19(26)24(11-12-25)18(22)20(27)23(10-6-2)14(3)4/h5-6,14-18,25H,1-2,7-13H2,3-4H3/t15-,16+,17-,18?,22?/m0/s1
InChIKeyHKPOFCIFMDHTCL-YFXBJVGISA-N
XLogP1.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 51.61
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'}

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Related Compounds

prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089337
but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076806
hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-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 25088651
hex-5-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075337
(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25086006
(5S,6R,7S)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25082203
(5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25078960
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
pent-4-enyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078686
(5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-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 25091232
but-3-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082124
(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-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 25091747

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25083263) is but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)C)N(CCO)C(=O)[C@H]13.
What is the InChIKey of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is HKPOFCIFMDHTCL-YFXBJVGISA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-5-7-13-29-21(28)16-15-8-9-22(30-15)17(16)19(26)24(11-12-25)18(22)20(27)23(10-6-2)14(3)4/h5-6,14-18,25H,1-2,7-13H2,3-4H3/t15-,16+,17-,18?,22?/m0/s1.
What are the key properties of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 436.57 g/mol, XLogP of 1.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25083263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).