ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867015) has the molecular formula C24H30BrClN2O5S and a molecular weight of 573.94 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23867015
Molecular Formula	C24H30BrClN2O5S
Molecular Weight	573.94 g/mol
Exact Mass	572.07
IUPAC Name	ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-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)CC(C)C)C(C(=O)Nc3ccccc3Cl)C23CC(Br)[C@@H]1S3
InChI	InChI=1S/C24H30BrClN2O5S/c1-4-33-23(32)17-18-22(31)28(13(11-29)9-12(2)3)20(24(18)10-14(25)19(17)34-24)21(30)27-16-8-6-5-7-15(16)26/h5-8,12-14,17-20,29H,4,9-11H2,1-3H3,(H,27,30)/t13-,14?,17+,18+,19+,20?,24?/m1/s1
InChIKey	NBBIKZGNZFUPBV-VVOLRYQKSA-N
XLogP	3.71
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.94
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867015) is ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-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)CC(C)C)C(C(=O)Nc3ccccc3Cl)C23CC(Br)[C@@H]1S3.

What is the InChIKey of ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is NBBIKZGNZFUPBV-VVOLRYQKSA-N. The full InChI is InChI=1S/C24H30BrClN2O5S/c1-4-33-23(32)17-18-22(31)28(13(11-29)9-12(2)3)20(24(18)10-14(25)19(17)34-24)21(30)27-16-8-6-5-7-15(16)26/h5-8,12-14,17-20,29H,4,9-11H2,1-3H3,(H,27,30)/t13-,14?,17+,18+,19+,20?,24?/m1/s1.

What are the key properties of ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 573.94 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).