(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C22H37N3O5 — CID 23755127

IUPAC(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-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)NC)[C@@]3(C)OC12CC3C
InChIInChI=1S/C22H37N3O5/c1-7-8-9-24-19(28)17-22-10-13(4)21(5,30-22)15(18(27)23-6)16(22)20(29)25(17)14(11-26)12(2)3/h12-17,26H,7-11H2,1-6H3,(H,23,27)(H,24,28)/t13?,14-,15+,16-,17?,21-,22?/m0/s1
InChIKeyRJBHFFFBYJUXFP-YRCIIARISA-N
MW423.55 g/mol
LogP0.68
Rot. Bonds8

About (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23755127) has the molecular formula C22H37N3O5 and a molecular weight of 423.55 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23755127
Molecular FormulaC22H37N3O5
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Name(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-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)NC)[C@@]3(C)OC12CC3C
InChIInChI=1S/C22H37N3O5/c1-7-8-9-24-19(28)17-22-10-13(4)21(5,30-22)15(18(27)23-6)16(22)20(29)25(17)14(11-26)12(2)3/h12-17,26H,7-11H2,1-6H3,(H,23,27)(H,24,28)/t13?,14-,15+,16-,17?,21-,22?/m0/s1
InChIKeyRJBHFFFBYJUXFP-YRCIIARISA-N
XLogP0.68
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-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,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954354
(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954103
(5R,6R,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755392
(5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811504
ethyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894731
(5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755363
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982297
(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,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755395
(5R,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813410
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870229
ethyl (5R,6R,7R)-2-(butylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838317

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23755127) is (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-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)NC)[C@@]3(C)OC12CC3C.
What is the InChIKey of (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RJBHFFFBYJUXFP-YRCIIARISA-N. The full InChI is InChI=1S/C22H37N3O5/c1-7-8-9-24-19(28)17-22-10-13(4)21(5,30-22)15(18(27)23-6)16(22)20(29)25(17)14(11-26)12(2)3/h12-17,26H,7-11H2,1-6H3,(H,23,27)(H,24,28)/t13?,14-,15+,16-,17?,21-,22?/m0/s1.
What are the key properties of (5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 423.55 g/mol, XLogP of 0.68, 8 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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23755127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).