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

C24H40N2O5S — CID 25082103

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NC(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C24H40N2O5S/c1-9-31-21(30)16-15-10-13(2)24(32-15)17(16)20(29)26(14(3)11-27)18(24)19(28)25-23(7,8)12-22(4,5)6/h13-18,27H,9-12H2,1-8H3,(H,25,28)/t13?,14-,15-,16+,17+,18?,24?/m1/s1
InChIKeyFTXZRSOBBJIVQQ-XYBAKNBTSA-N
MW468.66 g/mol
LogP2.60
Rot. Bonds7

About 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

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 (PubChem CID 25082103) has the molecular formula C24H40N2O5S and a molecular weight of 468.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID25082103
Molecular FormulaC24H40N2O5S
Molecular Weight468.66 g/mol
Exact Mass468.27
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NC(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C24H40N2O5S/c1-9-31-21(30)16-15-10-13(2)24(32-15)17(16)20(29)26(14(3)11-27)18(24)19(28)25-23(7,8)12-22(4,5)6/h13-18,27H,9-12H2,1-8H3,(H,25,28)/t13?,14-,15-,16+,17+,18?,24?/m1/s1
InChIKeyFTXZRSOBBJIVQQ-XYBAKNBTSA-N
XLogP2.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-(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
(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092704
(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092710
(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
(5S,6S,7R)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25088841
(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075479
ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089708
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981316
ethyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083704
ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922886
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NC(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C.
What is the InChIKey of 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?
The InChIKey is FTXZRSOBBJIVQQ-XYBAKNBTSA-N. The full InChI is InChI=1S/C24H40N2O5S/c1-9-31-21(30)16-15-10-13(2)24(32-15)17(16)20(29)26(14(3)11-27)18(24)19(28)25-23(7,8)12-22(4,5)6/h13-18,27H,9-12H2,1-8H3,(H,25,28)/t13?,14-,15-,16+,17+,18?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.66 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25082103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).