ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H42N2O5S — CID 25080421

IUPACethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C25H42N2O5S/c1-8-32-22(31)17-16-13-15(2)25(33-16)18(17)21(30)27(11-9-10-12-28)19(25)20(29)26-24(6,7)14-23(3,4)5/h15-19,28H,8-14H2,1-7H3,(H,26,29)/t15?,16-,17+,18-,19?,25?/m0/s1
InChIKeyAWPHVENLQYYWNM-MGRDVQPMSA-N
MW482.69 g/mol
LogP2.99
Rot. Bonds9

About ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25080421) has the molecular formula C25H42N2O5S and a molecular weight of 482.69 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25080421
Molecular FormulaC25H42N2O5S
Molecular Weight482.69 g/mol
Exact Mass482.28
IUPAC Nameethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C25H42N2O5S/c1-8-32-22(31)17-16-13-15(2)25(33-16)18(17)21(30)27(11-9-10-12-28)19(25)20(29)26-24(6,7)14-23(3,4)5/h15-19,28H,8-14H2,1-7H3,(H,26,29)/t15?,16-,17+,18-,19?,25?/m0/s1
InChIKeyAWPHVENLQYYWNM-MGRDVQPMSA-N
XLogP2.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082103
(5S,6R,7S)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25083473
ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075091
ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078868
ethyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894847
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076686
(5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080659
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-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 25075228
ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780999
ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950718
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090272
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078599

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25080421) is ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCCCO)C(=O)[C@H]13.
What is the InChIKey of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is AWPHVENLQYYWNM-MGRDVQPMSA-N. The full InChI is InChI=1S/C25H42N2O5S/c1-8-32-22(31)17-16-13-15(2)25(33-16)18(17)21(30)27(11-9-10-12-28)19(25)20(29)26-24(6,7)14-23(3,4)5/h15-19,28H,8-14H2,1-7H3,(H,26,29)/t15?,16-,17+,18-,19?,25?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 482.69 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25080421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).