(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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

C24H41N3O5 — CID 25089873

IUPAC(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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
SMILESCCCNC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)NC(C)(C)CC(C)(C)C)N([C@H](C)CO)C(=O)[C@H]13
InChIInChI=1S/C24H41N3O5/c1-8-11-25-19(29)16-15-9-10-24(32-15)17(16)21(31)27(14(2)12-28)18(24)20(30)26-23(6,7)13-22(3,4)5/h14-18,28H,8-13H2,1-7H3,(H,25,29)(H,26,30)/t14-,15+,16-,17+,18?,24?/m1/s1
InChIKeyCJPWEYSBYUTWNK-INBHZCHQSA-N
MW451.61 g/mol
LogP1.60
Rot. Bonds8

About (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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

(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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 (PubChem CID 25089873) has the molecular formula C24H41N3O5 and a molecular weight of 451.61 g/mol. Its IUPAC name is (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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.

Molecular Properties

Compound Name(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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
PubChem CID25089873
Molecular FormulaC24H41N3O5
Molecular Weight451.61 g/mol
Exact Mass451.30
IUPAC Name(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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
SMILESCCCNC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)NC(C)(C)CC(C)(C)C)N([C@H](C)CO)C(=O)[C@H]13
InChIInChI=1S/C24H41N3O5/c1-8-11-25-19(29)16-15-9-10-24(32-15)17(16)21(31)27(14(2)12-28)18(24)20(30)26-23(6,7)13-22(3,4)5/h14-18,28H,8-13H2,1-7H3,(H,25,29)(H,26,30)/t14-,15+,16-,17+,18?,24?/m1/s1
InChIKeyCJPWEYSBYUTWNK-INBHZCHQSA-N
XLogP1.60
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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 with MolForge

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Related Compounds

(5R,6R,7R)-3-(4-hydroxybutyl)-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 25091204
(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 23952011
(5R,6R,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092858
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092616
(5R,6R,7R)-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092866
(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952707
(5R,6R,7R)-2-N-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 23896568
(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
ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25092977
(5R,6R,7R)-3-[(2R)-1-hydroxy-3-methylbutan-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 23952541
(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
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090272

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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?
The IUPAC name of (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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 25089873) is (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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.
What is the SMILES notation for (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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?
The canonical SMILES for (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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 is CCCNC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)NC(C)(C)CC(C)(C)C)N([C@H](C)CO)C(=O)[C@H]13.
What is the InChIKey of (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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?
The InChIKey is CJPWEYSBYUTWNK-INBHZCHQSA-N. The full InChI is InChI=1S/C24H41N3O5/c1-8-11-25-19(29)16-15-9-10-24(32-15)17(16)21(31)27(14(2)12-28)18(24)20(30)26-23(6,7)13-22(3,4)5/h14-18,28H,8-13H2,1-7H3,(H,25,29)(H,26,30)/t14-,15+,16-,17+,18?,24?/m1/s1.
What are the key properties of (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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?
(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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 has a molecular weight of 451.61 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-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 is sourced from PubChem (CID 25089873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).