(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H40BrN3O6 — CID 23813531

IUPAC(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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)[C@@H](C)CC)C(C(=O)Nc4cc(C)ccc4C)C34CC(Br)[C@@H]2O4)cc1
InChIInChI=1S/C32H40BrN3O6/c1-6-18(4)24(16-37)36-28(30(39)35-23-14-17(3)8-9-19(23)5)32-15-22(33)27(42-32)25(26(32)31(36)40)29(38)34-20-10-12-21(13-11-20)41-7-2/h8-14,18,22,24-28,37H,6-7,15-16H2,1-5H3,(H,34,38)(H,35,39)/t18-,22?,24-,25-,26-,27-,28?,32?/m0/s1
InChIKeyDCWPYTRVNRXCMS-XDCJEIKOSA-N
MW642.59 g/mol
LogP4.43
Rot. Bonds10

About (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813531) has the molecular formula C32H40BrN3O6 and a molecular weight of 642.59 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23813531
Molecular FormulaC32H40BrN3O6
Molecular Weight642.59 g/mol
Exact Mass641.21
IUPAC Name(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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)[C@@H](C)CC)C(C(=O)Nc4cc(C)ccc4C)C34CC(Br)[C@@H]2O4)cc1
InChIInChI=1S/C32H40BrN3O6/c1-6-18(4)24(16-37)36-28(30(39)35-23-14-17(3)8-9-19(23)5)32-15-22(33)27(42-32)25(26(32)31(36)40)29(38)34-20-10-12-21(13-11-20)41-7-2/h8-14,18,22,24-28,37H,6-7,15-16H2,1-5H3,(H,34,38)(H,35,39)/t18-,22?,24-,25-,26-,27-,28?,32?/m0/s1
InChIKeyDCWPYTRVNRXCMS-XDCJEIKOSA-N
XLogP4.43
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.59
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898204
(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-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 23754960
(5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841967
(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898416
(5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926098
(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,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953948
(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870463
(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754953
(5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981837
(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755233
(5R,6R,7S)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926235

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-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 23813531) is (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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)[C@@H](C)CC)C(C(=O)Nc4cc(C)ccc4C)C34CC(Br)[C@@H]2O4)cc1.
What is the InChIKey of (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is DCWPYTRVNRXCMS-XDCJEIKOSA-N. The full InChI is InChI=1S/C32H40BrN3O6/c1-6-18(4)24(16-37)36-28(30(39)35-23-14-17(3)8-9-19(23)5)32-15-22(33)27(42-32)25(26(32)31(36)40)29(38)34-20-10-12-21(13-11-20)41-7-2/h8-14,18,22,24-28,37H,6-7,15-16H2,1-5H3,(H,34,38)(H,35,39)/t18-,22?,24-,25-,26-,27-,28?,32?/m0/s1.
What are the key properties of (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 642.59 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23813531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).