(5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C24H33N3O4S — CID 23754385

IUPAC(5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)NC(C)(C)C)C23CC[C@@]1(C)S3
InChIInChI=1S/C24H33N3O4S/c1-22(2,3)26-20(30)18-24-12-11-23(4,32-24)16(19(29)25-5)17(24)21(31)27(18)15(13-28)14-9-7-6-8-10-14/h6-10,15-18,28H,11-13H2,1-5H3,(H,25,29)(H,26,30)/t15-,16+,17+,18?,23-,24?/m1/s1
InChIKeyIRSLIJMEZQDZNE-QXGFARIGSA-N
MW459.61 g/mol
LogP1.86
Rot. Bonds5

About (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754385) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23754385
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)NC(C)(C)C)C23CC[C@@]1(C)S3
InChIInChI=1S/C24H33N3O4S/c1-22(2,3)26-20(30)18-24-12-11-23(4,32-24)16(19(29)25-5)17(24)21(31)27(18)15(13-28)14-9-7-6-8-10-14/h6-10,15-18,28H,11-13H2,1-5H3,(H,25,29)(H,26,30)/t15-,16+,17+,18?,23-,24?/m1/s1
InChIKeyIRSLIJMEZQDZNE-QXGFARIGSA-N
XLogP1.86
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981108
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981013
ethyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838486
(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840826
(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841302
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869291
(5S,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897463
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783378
ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-(pentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978561
(5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841306
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-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 23754185
(5S,6S,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981263

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754385) is (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)NC(C)(C)C)C23CC[C@@]1(C)S3.
What is the InChIKey of (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is IRSLIJMEZQDZNE-QXGFARIGSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-22(2,3)26-20(30)18-24-12-11-23(4,32-24)16(19(29)25-5)17(24)21(31)27(18)15(13-28)14-9-7-6-8-10-14/h6-10,15-18,28H,11-13H2,1-5H3,(H,25,29)(H,26,30)/t15-,16+,17+,18?,23-,24?/m1/s1.
What are the key properties of (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 459.61 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).