(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897852) has the molecular formula C26H36BrN3O4S and a molecular weight of 566.56 g/mol. Its IUPAC name is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23897852
Molecular Formula	C26H36BrN3O4S
Molecular Weight	566.56 g/mol
Exact Mass	565.16
IUPAC Name	(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCCCNC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br
InChI	InChI=1S/C26H36BrN3O4S/c1-4-5-11-28-24(33)22-26-12-17(27)21(35-26)19(23(32)29-13-16-9-7-6-8-10-16)20(26)25(34)30(22)18(14-31)15(2)3/h6-10,15,17-22,31H,4-5,11-14H2,1-3H3,(H,28,33)(H,29,32)/t17?,18-,19+,20-,21+,22?,26?/m0/s1
InChIKey	UZSSKWRXFCGOFX-OSOJRWROSA-N
XLogP	2.70
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897852) is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N([C@@H](CO)C(C)C)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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UZSSKWRXFCGOFX-OSOJRWROSA-N. The full InChI is InChI=1S/C26H36BrN3O4S/c1-4-5-11-28-24(33)22-26-12-17(27)21(35-26)19(23(32)29-13-16-9-7-6-8-10-16)20(26)25(34)30(22)18(14-31)15(2)3/h6-10,15,17-22,31H,4-5,11-14H2,1-3H3,(H,28,33)(H,29,32)/t17?,18-,19+,20-,21+,22?,26?/m0/s1.

What are the key properties of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 566.56 g/mol, XLogP of 2.70, 10 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-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).