(5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C27H36N2O6 — CID 23951932

About (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23951932) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23951932
• Molecular Formula: C27H36N2O6
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.26
• IUPAC Name: (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(Cc1ccccc1)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)O)[C@]3(C)OC12CC3C
• InChI: InChI=1S/C27H36N2O6/c1-6-12-28(14-18-10-8-7-9-11-18)24(32)22-27-13-17(4)26(5,35-27)21(25(33)34)20(27)23(31)29(22)19(15-30)16(2)3/h6-11,16-17,19-22,30H,1,12-15H2,2-5H3,(H,33,34)/t17?,19-,20-,21-,22?,26+,27?/m0/s1
• InChIKey: DJKRYDVFHIWLRH-WIDJUTTGSA-N
• XLogP: 2.31
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23951932) is (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(Cc1ccccc1)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)O)[C@]3(C)OC12CC3C.

What is the InChIKey of (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is DJKRYDVFHIWLRH-WIDJUTTGSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-6-12-28(14-18-10-8-7-9-11-18)24(32)22-27-13-17(4)26(5,35-27)21(25(33)34)20(27)23(31)29(22)19(15-30)16(2)3/h6-11,16-17,19-22,30H,1,12-15H2,2-5H3,(H,33,34)/t17?,19-,20-,21-,22?,26+,27?/m0/s1.

What are the key properties of (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 484.59 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23951932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).