(1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C26H34N2O6 — CID 23983058

IUPAC(1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1N(C(CO)CC(C)C)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@]12O3
InChIInChI=1S/C26H34N2O6/c1-4-12-27(14-17-8-6-5-7-9-17)24(31)22-26-11-10-19(34-26)20(25(32)33)21(26)23(30)28(22)18(15-29)13-16(2)3/h4-9,16,18-22,29H,1,10-15H2,2-3H3,(H,32,33)/t18?,19-,20+,21+,22-,26+/m0/s1
InChIKeyXVEBSQUMZQLZTC-VXZRCITQSA-N
MW470.57 g/mol
LogP2.07
Rot. Bonds10

About (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23983058) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID23983058
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name(1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1N(C(CO)CC(C)C)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@]12O3
InChIInChI=1S/C26H34N2O6/c1-4-12-27(14-17-8-6-5-7-9-17)24(31)22-26-11-10-19(34-26)20(25(32)33)21(26)23(30)28(22)18(15-29)13-16(2)3/h4-9,16,18-22,29H,1,10-15H2,2-3H3,(H,32,33)/t18?,19-,20+,21+,22-,26+/m0/s1
InChIKeyXVEBSQUMZQLZTC-VXZRCITQSA-N
XLogP2.07
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid with MolForge

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Related Compounds

(5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868383
ethyl (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23955000
[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871771
(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753606
(5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23752034
(1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23843642
(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811732
(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840094
(5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924249
(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811875
(5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23752259
hex-5-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950844

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The IUPAC name of (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23983058) is (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(Cc1ccccc1)C(=O)[C@@H]1N(C(CO)CC(C)C)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@]12O3.
What is the InChIKey of (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The InChIKey is XVEBSQUMZQLZTC-VXZRCITQSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-4-12-27(14-17-8-6-5-7-9-17)24(31)22-26-11-10-19(34-26)20(25(32)33)21(26)23(30)28(22)18(15-29)13-16(2)3/h4-9,16,18-22,29H,1,10-15H2,2-3H3,(H,32,33)/t18?,19-,20+,21+,22-,26+/m0/s1.
What are the key properties of (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
(1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 470.57 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23983058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).