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

C31H39N3O5S — CID 23840899

IUPAC(5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(S3)C(C(=O)NC(C)(C)C)N([C@@H](CO)Cc3ccccc3)C(=O)[C@H]24)cc1
InChIInChI=1S/C31H39N3O5S/c1-5-39-22-13-11-20(12-14-22)32-27(36)24-23-15-16-31(40-23)25(24)29(38)34(26(31)28(37)33-30(2,3)4)21(18-35)17-19-9-7-6-8-10-19/h6-14,21,23-26,35H,5,15-18H2,1-4H3,(H,32,36)(H,33,37)/t21-,23+,24-,25+,26?,31?/m1/s1
InChIKeyQJTKYOPIQITHNR-XLHJSLRASA-N
MW565.74 g/mol
LogP3.63
Rot. Bonds9

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

(5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840899) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23840899
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name(5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(S3)C(C(=O)NC(C)(C)C)N([C@@H](CO)Cc3ccccc3)C(=O)[C@H]24)cc1
InChIInChI=1S/C31H39N3O5S/c1-5-39-22-13-11-20(12-14-22)32-27(36)24-23-15-16-31(40-23)25(24)29(38)34(26(31)28(37)33-30(2,3)4)21(18-35)17-19-9-7-6-8-10-19/h6-14,21,23-26,35H,5,15-18H2,1-4H3,(H,32,36)(H,33,37)/t21-,23+,24-,25+,26?,31?/m1/s1
InChIKeyQJTKYOPIQITHNR-XLHJSLRASA-N
XLogP3.63
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754271
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812472
(5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925247
(5S,6S,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812998
(5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925460
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897202
(5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980997
(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812465
(5S,6S,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783435
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784066
ethyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809852
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783261

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840899) is (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@@H]3CCC4(S3)C(C(=O)NC(C)(C)C)N([C@@H](CO)Cc3ccccc3)C(=O)[C@H]24)cc1.
What is the InChIKey of (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is QJTKYOPIQITHNR-XLHJSLRASA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-5-39-22-13-11-20(12-14-22)32-27(36)24-23-15-16-31(40-23)25(24)29(38)34(26(31)28(37)33-30(2,3)4)21(18-35)17-19-9-7-6-8-10-19/h6-14,21,23-26,35H,5,15-18H2,1-4H3,(H,32,36)(H,33,37)/t21-,23+,24-,25+,26?,31?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 565.74 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).