(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H37N3O5 — CID 23952552

IUPAC(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12O3
InChIInChI=1S/C26H37N3O5/c1-4-5-13-27-24(32)22-26-12-11-19(34-26)20(23(31)28-14-17-9-7-6-8-10-17)21(26)25(33)29(22)18(15-30)16(2)3/h6-10,16,18-22,30H,4-5,11-15H2,1-3H3,(H,27,32)(H,28,31)/t18-,19+,20-,21-,22?,26?/m0/s1
InChIKeyCZXYZRYYGDQBGL-XWBVCLGTSA-N
MW471.60 g/mol
LogP1.61
Rot. Bonds10

About (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23952552) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23952552
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12O3
InChIInChI=1S/C26H37N3O5/c1-4-5-13-27-24(32)22-26-12-11-19(34-26)20(23(31)28-14-17-9-7-6-8-10-17)21(26)25(33)29(22)18(15-30)16(2)3/h6-10,16,18-22,30H,4-5,11-15H2,1-3H3,(H,27,32)(H,28,31)/t18-,19+,20-,21-,22?,26?/m0/s1
InChIKeyCZXYZRYYGDQBGL-XWBVCLGTSA-N
XLogP1.61
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-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

ethyl (1R,2R,5S,6S,7S)-2-(benzylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23785459
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980342
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811587
(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753336
(5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898128
ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25084410
(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896699
(5R,6R,7R)-2-N-butyl-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 25091695
(5R,6R,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868831
(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980126
(5R,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753371
ethyl (1S,2S,5R,6R,7R)-2-(butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082292

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952552) is (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12O3.
What is the InChIKey of (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is CZXYZRYYGDQBGL-XWBVCLGTSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-4-5-13-27-24(32)22-26-12-11-19(34-26)20(23(31)28-14-17-9-7-6-8-10-17)21(26)25(33)29(22)18(15-30)16(2)3/h6-10,16,18-22,30H,4-5,11-15H2,1-3H3,(H,27,32)(H,28,31)/t18-,19+,20-,21-,22?,26?/m0/s1.
What are the key properties of (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 471.60 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23952552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).