(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H30ClN3O4S — CID 23841390

IUPAC(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-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)Nc2ccc(Cl)cc2)N([C@@H](CO)C(C)C)C(=O)[C@H]13
InChIInChI=1S/C23H30ClN3O4S/c1-11(2)15(10-28)27-19(21(30)26-14-7-5-13(24)6-8-14)23-12(3)9-16(32-23)17(20(29)25-4)18(23)22(27)31/h5-8,11-12,15-19,28H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t12?,15-,16-,17+,18-,19?,23?/m0/s1
InChIKeyGCAKOSNXWCQVNW-LHIOUUFTSA-N
MW480.03 g/mol
LogP2.38
Rot. Bonds6

About (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841390) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23841390
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-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)Nc2ccc(Cl)cc2)N([C@@H](CO)C(C)C)C(=O)[C@H]13
InChIInChI=1S/C23H30ClN3O4S/c1-11(2)15(10-28)27-19(21(30)26-14-7-5-13(24)6-8-14)23-12(3)9-16(32-23)17(20(29)25-4)18(23)22(27)31/h5-8,11-12,15-19,28H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t12?,15-,16-,17+,18-,19?,23?/m0/s1
InChIKeyGCAKOSNXWCQVNW-LHIOUUFTSA-N
XLogP2.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25083494
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981801
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953842
(5S,6S,7R)-2-N-(2-chlorophenyl)-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 23953790
(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981350
(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925537
ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950718
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981700
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841814
(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
(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-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953436

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841390) is (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-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-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-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)Nc2ccc(Cl)cc2)N([C@@H](CO)C(C)C)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is GCAKOSNXWCQVNW-LHIOUUFTSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-11(2)15(10-28)27-19(21(30)26-14-7-5-13(24)6-8-14)23-12(3)9-16(32-23)17(20(29)25-4)18(23)22(27)31/h5-8,11-12,15-19,28H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t12?,15-,16-,17+,18-,19?,23?/m0/s1.
What are the key properties of (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 480.03 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).