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

C24H27N3O4S — CID 23953086

IUPAC(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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](C)CO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@H]1S3
InChIInChI=1S/C24H27N3O4S/c1-13(12-28)27-20(22(30)26-16-8-7-14-5-3-4-6-15(14)11-16)24-10-9-17(32-24)18(21(29)25-2)19(24)23(27)31/h3-8,11,13,17-20,28H,9-10,12H2,1-2H3,(H,25,29)(H,26,30)/t13-,17-,18+,19+,20?,24?/m1/s1
InChIKeySSMITAPNKSEVOR-FFEILNESSA-N
MW453.56 g/mol
LogP2.00
Rot. Bonds5

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

(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953086) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23953086
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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](C)CO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@H]1S3
InChIInChI=1S/C24H27N3O4S/c1-13(12-28)27-20(22(30)26-16-8-7-14-5-3-4-6-15(14)11-16)24-10-9-17(32-24)18(21(29)25-2)19(24)23(27)31/h3-8,11,13,17-20,28H,9-10,12H2,1-2H3,(H,25,29)(H,26,30)/t13-,17-,18+,19+,20?,24?/m1/s1
InChIKeySSMITAPNKSEVOR-FFEILNESSA-N
XLogP2.00
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-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,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754012
ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838545
(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-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092651
ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809865
(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924991
(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,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080624
(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)-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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953086) is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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](C)CO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@H]1S3.
What is the InChIKey of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is SSMITAPNKSEVOR-FFEILNESSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-13(12-28)27-20(22(30)26-16-8-7-14-5-3-4-6-15(14)11-16)24-10-9-17(32-24)18(21(29)25-2)19(24)23(27)31/h3-8,11,13,17-20,28H,9-10,12H2,1-2H3,(H,25,29)(H,26,30)/t13-,17-,18+,19+,20?,24?/m1/s1.
What are the key properties of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).