(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H39N3O5 — CID 23980186

IUPAC(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@]1(C)O3
InChIInChI=1S/C31H39N3O5/c1-5-15-32-27(36)24-25-29(38)34(22(18-35)17-21-9-7-6-8-10-21)26(31(25)14-13-30(24,4)39-31)28(37)33-23-16-19(2)11-12-20(23)3/h6-12,16,22,24-26,35H,5,13-15,17-18H2,1-4H3,(H,32,36)(H,33,37)/t22-,24-,25+,26?,30+,31?/m1/s1
InChIKeyQTIYWZMLRHCBDK-CDOOWWILSA-N
MW533.67 g/mol
LogP3.14
Rot. Bonds9

About (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980186) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-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)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23980186
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@]1(C)O3
InChIInChI=1S/C31H39N3O5/c1-5-15-32-27(36)24-25-29(38)34(22(18-35)17-21-9-7-6-8-10-21)26(31(25)14-13-30(24,4)39-31)28(37)33-23-16-19(2)11-12-20(23)3/h6-12,16,22,24-26,35H,5,13-15,17-18H2,1-4H3,(H,32,36)(H,33,37)/t22-,24-,25+,26?,30+,31?/m1/s1
InChIKeyQTIYWZMLRHCBDK-CDOOWWILSA-N
XLogP3.14
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950379
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981135
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755470
(5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840551
(5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896668
(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868423
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753332
ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978329
ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838398
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868660
(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753585
(5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980406

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-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)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980186) is (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-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)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-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)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@]1(C)O3.
What is the InChIKey of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is QTIYWZMLRHCBDK-CDOOWWILSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-5-15-32-27(36)24-25-29(38)34(22(18-35)17-21-9-7-6-8-10-21)26(31(25)14-13-30(24,4)39-31)28(37)33-23-16-19(2)11-12-20(23)3/h6-12,16,22,24-26,35H,5,13-15,17-18H2,1-4H3,(H,32,36)(H,33,37)/t22-,24-,25+,26?,30+,31?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 533.67 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).