prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H40N2O5S — CID 25091163

IUPACprop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)CCCCC)C23S[C@@H]1CC3C
InChIInChI=1S/C26H40N2O5S/c1-5-8-9-13-27(12-6-2)24(31)22-26-18(4)17-19(34-26)20(25(32)33-16-7-3)21(26)23(30)28(22)14-10-11-15-29/h6-7,18-22,29H,2-3,5,8-17H2,1,4H3/t18?,19-,20+,21+,22?,26?/m1/s1
InChIKeyZPYPUIAJIPRVGM-ZJHJXGQNSA-N
MW492.68 g/mol
LogP3.03
Rot. Bonds14

About prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25091163) has the molecular formula C26H40N2O5S and a molecular weight of 492.68 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25091163
Molecular FormulaC26H40N2O5S
Molecular Weight492.68 g/mol
Exact Mass492.27
IUPAC Nameprop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)CCCCC)C23S[C@@H]1CC3C
InChIInChI=1S/C26H40N2O5S/c1-5-8-9-13-27(12-6-2)24(31)22-26-18(4)17-19(34-26)20(25(32)33-16-7-3)21(26)23(30)28(22)14-10-11-15-29/h6-7,18-22,29H,2-3,5,8-17H2,1,4H3/t18?,19-,20+,21+,22?,26?/m1/s1
InChIKeyZPYPUIAJIPRVGM-ZJHJXGQNSA-N
XLogP3.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 53.03
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,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089832
but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25080532
(5S,6S,7R)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25083342
hex-5-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078997
(5S,6R,7S)-2-N-butyl-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080660
prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-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 25087392
(5S,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25086034
prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083868
prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083316
prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25080538
(5S,6S,7R)-2-N-butyl-3-(3-hydroxypropyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092721
prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782001

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25091163) is prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)CCCCC)C23S[C@@H]1CC3C.
What is the InChIKey of prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is ZPYPUIAJIPRVGM-ZJHJXGQNSA-N. The full InChI is InChI=1S/C26H40N2O5S/c1-5-8-9-13-27(12-6-2)24(31)22-26-18(4)17-19(34-26)20(25(32)33-16-7-3)21(26)23(30)28(22)14-10-11-15-29/h6-7,18-22,29H,2-3,5,8-17H2,1,4H3/t18?,19-,20+,21+,22?,26?/m1/s1.
What are the key properties of prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 492.68 g/mol, XLogP of 3.03, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25091163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).