(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

C32H41N3O5S — CID 23953842

IUPAC(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
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc4c(C)cccc4C)C34S[C@@H]2CC4C)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-40-22-13-11-21(12-14-22)33-29(37)25-24-15-20(6)32(41-24)26(25)31(39)35(23(16-36)17(2)3)28(32)30(38)34-27-18(4)9-8-10-19(27)5/h8-14,17,20,23-26,28,36H,7,15-16H2,1-6H3,(H,33,37)(H,34,38)/t20?,23-,24+,25-,26-,28?,32?/m0/s1
InChIKeyRLJDCBMAMKVDFV-WAKUMEGZSA-N
MW579.76 g/mol
LogP4.63
Rot. Bonds9

About (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

(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 (PubChem CID 23953842) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23953842
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name(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
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc4c(C)cccc4C)C34S[C@@H]2CC4C)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-40-22-13-11-21(12-14-22)33-29(37)25-24-15-20(6)32(41-24)26(25)31(39)35(23(16-36)17(2)3)28(32)30(38)34-27-18(4)9-8-10-19(27)5/h8-14,17,20,23-26,28,36H,7,15-16H2,1-6H3,(H,33,37)(H,34,38)/t20?,23-,24+,25-,26-,28?,32?/m0/s1
InChIKeyRLJDCBMAMKVDFV-WAKUMEGZSA-N
XLogP4.63
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897516
(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,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,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
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953507
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-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 23953798
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898068
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812785
(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
(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
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925603
(5S,6S,7R)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926026

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc4c(C)cccc4C)C34S[C@@H]2CC4C)cc1.
What is the InChIKey of (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?
The InChIKey is RLJDCBMAMKVDFV-WAKUMEGZSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-7-40-22-13-11-21(12-14-22)33-29(37)25-24-15-20(6)32(41-24)26(25)31(39)35(23(16-36)17(2)3)28(32)30(38)34-27-18(4)9-8-10-19(27)5/h8-14,17,20,23-26,28,36H,7,15-16H2,1-6H3,(H,33,37)(H,34,38)/t20?,23-,24+,25-,26-,28?,32?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 579.76 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23953842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).