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

C25H31ClN2O6 — CID 23979050

IUPAC(5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12O3)c1ccccc1Cl
InChIInChI=1S/C25H31ClN2O6/c1-4-12-27(16-9-7-6-8-15(16)26)23(31)21-25-11-10-18(34-25)19(24(32)33)20(25)22(30)28(21)17(13-29)14(3)5-2/h4,6-9,14,17-21,29H,1,5,10-13H2,2-3H3,(H,32,33)/t14-,17-,18-,19+,20-,21?,25?/m0/s1
InChIKeyYCNHSVDGKCPRSQ-ZXVUGMPSSA-N
MW490.98 g/mol
LogP2.73
Rot. Bonds9

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

(5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23979050) has the molecular formula C25H31ClN2O6 and a molecular weight of 490.98 g/mol. Its IUPAC name is (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID23979050
Molecular FormulaC25H31ClN2O6
Molecular Weight490.98 g/mol
Exact Mass490.19
IUPAC Name(5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12O3)c1ccccc1Cl
InChIInChI=1S/C25H31ClN2O6/c1-4-12-27(16-9-7-6-8-15(16)26)23(31)21-25-11-10-18(34-25)19(24(32)33)20(25)22(30)28(21)17(13-29)14(3)5-2/h4,6-9,14,17-21,29H,1,5,10-13H2,2-3H3,(H,32,33)/t14-,17-,18-,19+,20-,21?,25?/m0/s1
InChIKeyYCNHSVDGKCPRSQ-ZXVUGMPSSA-N
XLogP2.73
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-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

(1S,2S,5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23871749
(1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23843506
[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843294
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R,3S)-1-hydroxy-3-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 23924246
ethyl (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871270
ethyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894494
ethyl (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751577
(5R,6S,7S)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23868638
pent-4-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978837
ethyl (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780720
(1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25079670
(5R,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-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 23840070

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The IUPAC name of (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23979050) is (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.
What is the SMILES notation for (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The canonical SMILES for (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12O3)c1ccccc1Cl.
What is the InChIKey of (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The InChIKey is YCNHSVDGKCPRSQ-ZXVUGMPSSA-N. The full InChI is InChI=1S/C25H31ClN2O6/c1-4-12-27(16-9-7-6-8-15(16)26)23(31)21-25-11-10-18(34-25)19(24(32)33)20(25)22(30)28(21)17(13-29)14(3)5-2/h4,6-9,14,17-21,29H,1,5,10-13H2,2-3H3,(H,32,33)/t14-,17-,18-,19+,20-,21?,25?/m0/s1.
What are the key properties of (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
(5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 490.98 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23979050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).