(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

C22H34N2O6 — CID 25093018

IUPAC(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
SMILESC=CCN(C(=O)[C@H]1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@]21O3)C(C)CCC
InChIInChI=1S/C22H34N2O6/c1-5-8-13(4)23(11-6-2)20(27)18-22-10-9-15(30-22)16(21(28)29)17(22)19(26)24(18)14(7-3)12-25/h6,13-18,25H,2,5,7-12H2,1,3-4H3,(H,28,29)/t13?,14?,15-,16+,17+,18-,22+/m1/s1
InChIKeyNQBXVIVJNCJOOL-XJXDLWEGSA-N
MW422.52 g/mol
LogP1.42
Rot. Bonds10

About (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

(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 (PubChem CID 25093018) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25093018
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name(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
SMILESC=CCN(C(=O)[C@H]1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@]21O3)C(C)CCC
InChIInChI=1S/C22H34N2O6/c1-5-8-13(4)23(11-6-2)20(27)18-22-10-9-15(30-22)16(21(28)29)17(22)19(26)24(18)14(7-3)12-25/h6,13-18,25H,2,5,7-12H2,1,3-4H3,(H,28,29)/t13?,14?,15-,16+,17+,18-,22+/m1/s1
InChIKeyNQBXVIVJNCJOOL-XJXDLWEGSA-N
XLogP1.42
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

but-3-enyl (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-carboxylate
CID 25075259
(1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25093019
but-3-enyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087282
prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087322
(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25076376
(1S,2S,5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23983630
(5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25088630
(5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092097
(5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23781299
(5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23979223
ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23756307
prop-2-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951140

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C(=O)[C@H]1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@]21O3)C(C)CCC.
What is the InChIKey of (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?
The InChIKey is NQBXVIVJNCJOOL-XJXDLWEGSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-5-8-13(4)23(11-6-2)20(27)18-22-10-9-15(30-22)16(21(28)29)17(22)19(26)24(18)14(7-3)12-25/h6,13-18,25H,2,5,7-12H2,1,3-4H3,(H,28,29)/t13?,14?,15-,16+,17+,18-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.52 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25093018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).