(5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C23H36N2O5S — CID 25075309

IUPAC(5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12S3)C(C)(C)C
InChIInChI=1S/C23H36N2O5S/c1-5-12-25(22(2,3)4)20(28)18-23-11-10-15(31-23)16(21(29)30)17(23)19(27)24(18)13-8-6-7-9-14-26/h5,15-18,26H,1,6-14H2,2-4H3,(H,29,30)/t15-,16+,17-,18?,23?/m0/s1
InChIKeyDUSRSIJDCAPENF-QSICRKIHSA-N
MW452.62 g/mol
LogP2.53
Rot. Bonds10

About (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25075309) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID25075309
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC Name(5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12S3)C(C)(C)C
InChIInChI=1S/C23H36N2O5S/c1-5-12-25(22(2,3)4)20(28)18-23-11-10-15(31-23)16(21(29)30)17(23)19(27)24(18)13-8-6-7-9-14-26/h5,15-18,26H,1,6-14H2,2-4H3,(H,29,30)/t15-,16+,17-,18?,23?/m0/s1
InChIKeyDUSRSIJDCAPENF-QSICRKIHSA-N
XLogP2.53
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25075340
(5S,6R,7S)-2-N-tert-butyl-3-(5-hydroxypentyl)-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 25081691
(5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25080519
ethyl (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 25089213
(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
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
(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-(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)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25082205
(5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25076434
prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-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 25082228
(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23867871

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The IUPAC name of (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25075309) is (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.
What is the SMILES notation for (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The canonical SMILES for (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12S3)C(C)(C)C.
What is the InChIKey of (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The InChIKey is DUSRSIJDCAPENF-QSICRKIHSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-5-12-25(22(2,3)4)20(28)18-23-11-10-15(31-23)16(21(29)30)17(23)19(27)24(18)13-8-6-7-9-14-26/h5,15-18,26H,1,6-14H2,2-4H3,(H,29,30)/t15-,16+,17-,18?,23?/m0/s1.
What are the key properties of (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
(5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 452.62 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25075309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).