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

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

ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838771) has the molecular formula C27H29BrN2O5S and a molecular weight of 573.51 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23838771
Molecular Formula	C27H29BrN2O5S
Molecular Weight	573.51 g/mol
Exact Mass	572.10
IUPAC Name	ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-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)c3ccccc3)C(C(=O)NCc3ccccc3)C23CC(Br)[C@@H]1S3
InChI	InChI=1S/C27H29BrN2O5S/c1-2-35-26(34)20-21-25(33)30(19(15-31)17-11-7-4-8-12-17)23(27(21)13-18(28)22(20)36-27)24(32)29-14-16-9-5-3-6-10-16/h3-12,18-23,31H,2,13-15H2,1H3,(H,29,32)/t18?,19-,20+,21+,22+,23?,27?/m1/s1
InChIKey	HOVKTWYWZHHRKB-MTLDDCQQSA-N
XLogP	3.06
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	3.06
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)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838771) is ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-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)c3ccccc3)C(C(=O)NCc3ccccc3)C23CC(Br)[C@@H]1S3.

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

The InChIKey is HOVKTWYWZHHRKB-MTLDDCQQSA-N. The full InChI is InChI=1S/C27H29BrN2O5S/c1-2-35-26(34)20-21-25(33)30(19(15-31)17-11-7-4-8-12-17)23(27(21)13-18(28)22(20)36-27)24(32)29-14-16-9-5-3-6-10-16/h3-12,18-23,31H,2,13-15H2,1H3,(H,29,32)/t18?,19-,20+,21+,22+,23?,27?/m1/s1.

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

ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 573.51 g/mol, XLogP of 3.06, 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)-2-(benzylcarbamoyl)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).