(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

C22H37N3O4S — CID 25083473

IUPAC(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
SMILESCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C22H37N3O4S/c1-12-10-13-14(17(27)23-7)15-19(29)25(8-9-26)16(22(12,15)30-13)18(28)24-21(5,6)11-20(2,3)4/h12-16,26H,8-11H2,1-7H3,(H,23,27)(H,24,28)/t12?,13-,14+,15-,16?,22?/m0/s1
InChIKeyNBODWDJKGDEBRA-RWOYJHBLSA-N
MW439.62 g/mol
LogP1.39
Rot. Bonds6

About (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

(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 (PubChem CID 25083473) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25083473
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC Name(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
SMILESCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C22H37N3O4S/c1-12-10-13-14(17(27)23-7)15-19(29)25(8-9-26)16(22(12,15)30-13)18(28)24-21(5,6)11-20(2,3)4/h12-16,26H,8-11H2,1-7H3,(H,23,27)(H,24,28)/t12?,13-,14+,15-,16?,22?/m0/s1
InChIKeyNBODWDJKGDEBRA-RWOYJHBLSA-N
XLogP1.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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-(2-chlorophenyl)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869964
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812667
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,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,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
(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
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)-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,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,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25081747
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCO)C(=O)[C@H]13.
What is the InChIKey of (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?
The InChIKey is NBODWDJKGDEBRA-RWOYJHBLSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-12-10-13-14(17(27)23-7)15-19(29)25(8-9-26)16(22(12,15)30-13)18(28)24-21(5,6)11-20(2,3)4/h12-16,26H,8-11H2,1-7H3,(H,23,27)(H,24,28)/t12?,13-,14+,15-,16?,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.62 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25083473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).