(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H41N3O6 — CID 23868645

IUPAC(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-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)c4ccccc4)C(C(=O)Nc4cc(C)ccc4C)C34CC[C@]2(CC)O4)cc1
InChIInChI=1S/C36H41N3O6/c1-5-35-18-19-36(45-35)30(29(35)32(41)37-25-14-16-26(17-15-25)44-6-2)34(43)39(28(21-40)24-10-8-7-9-11-24)31(36)33(42)38-27-20-22(3)12-13-23(27)4/h7-17,20,28-31,40H,5-6,18-19,21H2,1-4H3,(H,37,41)(H,38,42)/t28-,29-,30+,31?,35+,36?/m1/s1
InChIKeyLIYPELNICSTJII-RUYAMWRLSA-N
MW611.74 g/mol
LogP5.17
Rot. Bonds10

About (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23868645) has the molecular formula C36H41N3O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23868645
Molecular FormulaC36H41N3O6
Molecular Weight611.74 g/mol
Exact Mass611.30
IUPAC Name(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-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)c4ccccc4)C(C(=O)Nc4cc(C)ccc4C)C34CC[C@]2(CC)O4)cc1
InChIInChI=1S/C36H41N3O6/c1-5-35-18-19-36(45-35)30(29(35)32(41)37-25-14-16-26(17-15-25)44-6-2)34(43)39(28(21-40)24-10-8-7-9-11-24)31(36)33(42)38-27-20-22(3)12-13-23(27)4/h7-17,20,28-31,40H,5-6,18-19,21H2,1-4H3,(H,37,41)(H,38,42)/t28-,29-,30+,31?,35+,36?/m1/s1
InChIKeyLIYPELNICSTJII-RUYAMWRLSA-N
XLogP5.17
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782685
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840480
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980364
ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978448
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866662
(5R,6S,7S)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840338
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784692
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924779
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780715
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868963
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811937
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811513

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23868645) is (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-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)c4ccccc4)C(C(=O)Nc4cc(C)ccc4C)C34CC[C@]2(CC)O4)cc1.
What is the InChIKey of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is LIYPELNICSTJII-RUYAMWRLSA-N. The full InChI is InChI=1S/C36H41N3O6/c1-5-35-18-19-36(45-35)30(29(35)32(41)37-25-14-16-26(17-15-25)44-6-2)34(43)39(28(21-40)24-10-8-7-9-11-24)31(36)33(42)38-27-20-22(3)12-13-23(27)4/h7-17,20,28-31,40H,5-6,18-19,21H2,1-4H3,(H,37,41)(H,38,42)/t28-,29-,30+,31?,35+,36?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 611.74 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23868645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).