ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H31ClN2O5S — CID 23838514

About ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838514) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838514
• Molecular Formula: C28H31ClN2O5S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.16
• IUPAC Name: ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@H]1S3
• InChI: InChI=1S/C28H31ClN2O5S/c1-3-36-27(35)21-20-12-13-28(37-20)22(21)26(34)31(18(15-32)14-17-9-5-4-6-10-17)24(28)25(33)30-23-16(2)8-7-11-19(23)29/h4-11,18,20-22,24,32H,3,12-15H2,1-2H3,(H,30,33)/t18-,20-,21+,22+,24?,28?/m1/s1
• InChIKey: DIUIUAKNEKUUKN-MJZYCPQNSA-N
• XLogP: 3.84
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838514) is ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@H]1S3.

What is the InChIKey of ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DIUIUAKNEKUUKN-MJZYCPQNSA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c1-3-36-27(35)21-20-12-13-28(37-20)22(21)26(34)31(18(15-32)14-17-9-5-4-6-10-17)24(28)25(33)30-23-16(2)8-7-11-19(23)29/h4-11,18,20-22,24,32H,3,12-15H2,1-2H3,(H,30,33)/t18-,20-,21+,22+,24?,28?/m1/s1.

What are the key properties of ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 543.09 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).