(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925805) has the molecular formula C26H27BrClN3O4S and a molecular weight of 592.94 g/mol. Its IUPAC name is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23925805
Molecular Formula	C26H27BrClN3O4S
Molecular Weight	592.94 g/mol
Exact Mass	591.06
IUPAC Name	(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	Cc1cccc(Cl)c1NC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br
InChI	InChI=1S/C26H27BrClN3O4S/c1-14-6-5-9-17(28)20(14)30-24(34)22-26-12-16(27)21(36-26)18(19(26)25(35)31(22)10-11-32)23(33)29-13-15-7-3-2-4-8-15/h2-9,16,18-19,21-22,32H,10-13H2,1H3,(H,29,33)(H,30,34)/t16?,18-,19+,21-,22?,26?/m1/s1
InChIKey	DXQOOZBJAXADPR-MLFIKCANSA-N
XLogP	3.36
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.94
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925805) is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(Cl)c1NC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br.

What is the InChIKey of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is DXQOOZBJAXADPR-MLFIKCANSA-N. The full InChI is InChI=1S/C26H27BrClN3O4S/c1-14-6-5-9-17(28)20(14)30-24(34)22-26-12-16(27)21(36-26)18(19(26)25(35)31(22)10-11-32)23(33)29-13-15-7-3-2-4-8-15/h2-9,16,18-19,21-22,32H,10-13H2,1H3,(H,29,33)(H,30,34)/t16?,18-,19+,21-,22?,26?/m1/s1.

What are the key properties of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 592.94 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).