(5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925732) has the molecular formula C28H38BrN3O5S and a molecular weight of 608.60 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23925732
Molecular Formula	C28H38BrN3O5S
Molecular Weight	608.60 g/mol
Exact Mass	607.17
IUPAC Name	(5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCO)C(C(=O)NC4CCCCC4)C34CC(Br)[C@@H]2S4)cc1
InChI	InChI=1S/C28H38BrN3O5S/c1-2-37-19-12-10-18(11-13-19)30-25(34)21-22-27(36)32(14-6-7-15-33)24(28(22)16-20(29)23(21)38-28)26(35)31-17-8-4-3-5-9-17/h10-13,17,20-24,33H,2-9,14-16H2,1H3,(H,30,34)(H,31,35)/t20?,21-,22-,23-,24?,28?/m0/s1
InChIKey	QMIZEYGZRCXDNT-ZDDBWUGHSA-N
XLogP	3.71
TPSA	107.97 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925732) is (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCO)C(C(=O)NC4CCCCC4)C34CC(Br)[C@@H]2S4)cc1.

What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is QMIZEYGZRCXDNT-ZDDBWUGHSA-N. The full InChI is InChI=1S/C28H38BrN3O5S/c1-2-37-19-12-10-18(11-13-19)30-25(34)21-22-27(36)32(14-6-7-15-33)24(28(22)16-20(29)23(21)38-28)26(35)31-17-8-4-3-5-9-17/h10-13,17,20-24,33H,2-9,14-16H2,1H3,(H,30,34)(H,31,35)/t20?,21-,22-,23-,24?,28?/m0/s1.

What are the key properties of (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 608.60 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).