(5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C31H35ClN2O6 — CID 23838860

About (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23838860) has the molecular formula C31H35ClN2O6 and a molecular weight of 567.08 g/mol. Its IUPAC name is (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23838860
• Molecular Formula: C31H35ClN2O6
• Molecular Weight: 567.08 g/mol
• Exact Mass: 566.22
• IUPAC Name: (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(CC)CCC12O3)c1c(C)cccc1Cl
• InChI: InChI=1S/C31H35ClN2O6/c1-4-16-33(25-19(3)10-9-13-22(25)32)28(37)26-31-15-14-30(5-2,40-31)24(29(38)39)23(31)27(36)34(26)21(18-35)17-20-11-7-6-8-12-20/h4,6-13,21,23-24,26,35H,1,5,14-18H2,2-3H3,(H,38,39)/t21-,23+,24+,26?,30-,31?/m1/s1
• InChIKey: POPBSLGUUYDYOT-DGGGHBSHSA-N
• XLogP: 4.01
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.08
LogP ≤ 5	4.01
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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23838860) is (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(CC)CCC12O3)c1c(C)cccc1Cl.

What is the InChIKey of (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is POPBSLGUUYDYOT-DGGGHBSHSA-N. The full InChI is InChI=1S/C31H35ClN2O6/c1-4-16-33(25-19(3)10-9-13-22(25)32)28(37)26-31-15-14-30(5-2,40-31)24(29(38)39)23(31)27(36)34(26)21(18-35)17-20-11-7-6-8-12-20/h4,6-13,21,23-24,26,35H,1,5,14-18H2,2-3H3,(H,38,39)/t21-,23+,24+,26?,30-,31?/m1/s1.

What are the key properties of (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 567.08 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23838860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).