(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H31N3O4S — CID 23924976

IUPAC(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C23H31N3O4S/c1-13(2)25-21(29)19-23-10-9-16(31-23)17(18(23)22(30)26(19)14(3)12-27)20(28)24-11-15-7-5-4-6-8-15/h4-8,13-14,16-19,27H,9-12H2,1-3H3,(H,24,28)(H,25,29)/t14-,16+,17-,18+,19?,23?/m1/s1
InChIKeyXMKFOFHGURXQJT-UOVAIZSXSA-N
MW445.59 g/mol
LogP1.30
Rot. Bonds7

About (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924976) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23924976
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C23H31N3O4S/c1-13(2)25-21(29)19-23-10-9-16(31-23)17(18(23)22(30)26(19)14(3)12-27)20(28)24-11-15-7-5-4-6-8-15/h4-8,13-14,16-19,27H,9-12H2,1-3H3,(H,24,28)(H,25,29)/t14-,16+,17-,18+,19?,23?/m1/s1
InChIKeyXMKFOFHGURXQJT-UOVAIZSXSA-N
XLogP1.30
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6R,7S)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952801
(5S,6S,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869360
(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841184
(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869139
(5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869377
(5S,6S,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754268
(5S,6R,7S)-2-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869120
(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841307
(5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981272
(5S,6R,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980898
(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812968
(5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841048

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924976) is (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3.
What is the InChIKey of (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is XMKFOFHGURXQJT-UOVAIZSXSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-13(2)25-21(29)19-23-10-9-16(31-23)17(18(23)22(30)26(19)14(3)12-27)20(28)24-11-15-7-5-4-6-8-15/h4-8,13-14,16-19,27H,9-12H2,1-3H3,(H,24,28)(H,25,29)/t14-,16+,17-,18+,19?,23?/m1/s1.
What are the key properties of (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 445.59 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).