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

C25H42N2O5S — CID 23751677

IUPACethyl (5S,6R,7S)-3-(4-hydroxybutyl)-7-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]2C(=O)N(CCCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@]1(C)S3
InChIInChI=1S/C25H42N2O5S/c1-8-32-21(31)17-16-20(30)27(13-9-10-14-28)18(25(16)12-11-24(17,7)33-25)19(29)26-23(5,6)15-22(2,3)4/h16-18,28H,8-15H2,1-7H3,(H,26,29)/t16-,17+,18?,24-,25?/m0/s1
InChIKeyFCRAESULNADCKW-XWTRMZHUSA-N
MW482.69 g/mol
LogP3.13
Rot. Bonds9

About ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-7-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)-7-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751677) 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)-7-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)-7-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23751677
Molecular FormulaC25H42N2O5S
Molecular Weight482.69 g/mol
Exact Mass482.28
IUPAC Nameethyl (5S,6R,7S)-3-(4-hydroxybutyl)-7-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]2C(=O)N(CCCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@]1(C)S3
InChIInChI=1S/C25H42N2O5S/c1-8-32-21(31)17-16-20(30)27(13-9-10-14-28)18(25(16)12-11-24(17,7)33-25)19(29)26-23(5,6)15-22(2,3)4/h16-18,28H,8-15H2,1-7H3,(H,26,29)/t16-,17+,18?,24-,25?/m0/s1
InChIKeyFCRAESULNADCKW-XWTRMZHUSA-N
XLogP3.13
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 ≤ 53.13
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)-7-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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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-7-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)-7-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751677) is ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-7-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)-7-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)-7-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]2C(=O)N(CCCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@]1(C)S3.
What is the InChIKey of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-7-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 FCRAESULNADCKW-XWTRMZHUSA-N. The full InChI is InChI=1S/C25H42N2O5S/c1-8-32-21(31)17-16-20(30)27(13-9-10-14-28)18(25(16)12-11-24(17,7)33-25)19(29)26-23(5,6)15-22(2,3)4/h16-18,28H,8-15H2,1-7H3,(H,26,29)/t16-,17+,18?,24-,25?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-7-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)-7-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 3.13, 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)-7-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 23751677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).