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

C20H33N3O5 — CID 25090171

IUPAC(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCC(C)NC(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC12O3
InChIInChI=1S/C20H33N3O5/c1-5-7-11(3)22-18(26)16-20-9-8-13(28-20)14(17(25)21-4)15(20)19(27)23(16)12(6-2)10-24/h11-16,24H,5-10H2,1-4H3,(H,21,25)(H,22,26)/t11?,12-,13+,14-,15-,16?,20?/m0/s1
InChIKeyDOMIHQDOIDBKKK-SUMRGMQUSA-N
MW395.50 g/mol
LogP0.18
Rot. Bonds8

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

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25090171) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25090171
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC Name(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCC(C)NC(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC12O3
InChIInChI=1S/C20H33N3O5/c1-5-7-11(3)22-18(26)16-20-9-8-13(28-20)14(17(25)21-4)15(20)19(27)23(16)12(6-2)10-24/h11-16,24H,5-10H2,1-4H3,(H,21,25)(H,22,26)/t11?,12-,13+,14-,15-,16?,20?/m0/s1
InChIKeyDOMIHQDOIDBKKK-SUMRGMQUSA-N
XLogP0.18
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-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-[(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,6S,7S)-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25089868
ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076671
(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952754
(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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753586
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783105
(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)-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812033
(1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25093018
ethyl (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091305

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25090171) is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC12O3.
What is the InChIKey of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is DOMIHQDOIDBKKK-SUMRGMQUSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-5-7-11(3)22-18(26)16-20-9-8-13(28-20)14(17(25)21-4)15(20)19(27)23(16)12(6-2)10-24/h11-16,24H,5-10H2,1-4H3,(H,21,25)(H,22,26)/t11?,12-,13+,14-,15-,16?,20?/m0/s1.
What are the key properties of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 395.50 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25090171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).