(5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H37N3O5 — CID 23812076

IUPAC(5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(CC)CCC12O3
InChIInChI=1S/C26H37N3O5/c1-4-7-15-27-23(32)21-26-14-13-25(6-3,34-26)19(22(31)28-17-11-9-8-10-12-17)20(26)24(33)29(21)18(5-2)16-30/h8-12,18-21,30H,4-7,13-16H2,1-3H3,(H,27,32)(H,28,31)/t18?,19-,20-,21?,25+,26?/m0/s1
InChIKeyMDHLTJSWGYVCJE-UUMJGMAMSA-N
MW471.60 g/mol
LogP2.47
Rot. Bonds10

About (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812076) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23812076
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name(5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(CC)CCC12O3
InChIInChI=1S/C26H37N3O5/c1-4-7-15-27-23(32)21-26-14-13-25(6-3,34-26)19(22(31)28-17-11-9-8-10-12-17)20(26)24(33)29(21)18(5-2)16-30/h8-12,18-21,30H,4-7,13-16H2,1-3H3,(H,27,32)(H,28,31)/t18?,19-,20-,21?,25+,26?/m0/s1
InChIKeyMDHLTJSWGYVCJE-UUMJGMAMSA-N
XLogP2.47
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 ≤ 52.47
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)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952550
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753951
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782409
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868787
(5R,6S,7S)-6-N-benzyl-2-N-butyl-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 23980100
(5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811801
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782412
ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950423
(5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753399
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980461
(5R,6R,7R)-2-N-butyl-7-ethyl-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 23868759
(5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924225

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812076) is (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(CC)CCC12O3.
What is the InChIKey of (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is MDHLTJSWGYVCJE-UUMJGMAMSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-4-7-15-27-23(32)21-26-14-13-25(6-3,34-26)19(22(31)28-17-11-9-8-10-12-17)20(26)24(33)29(21)18(5-2)16-30/h8-12,18-21,30H,4-7,13-16H2,1-3H3,(H,27,32)(H,28,31)/t18?,19-,20-,21?,25+,26?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 471.60 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).