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

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

(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841684) has the molecular formula C29H42BrN3O5S and a molecular weight of 624.64 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23841684
Molecular Formula	C29H42BrN3O5S
Molecular Weight	624.64 g/mol
Exact Mass	623.20
IUPAC Name	(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCCC(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3SC12CC3Br
InChI	InChI=1S/C29H42BrN3O5S/c1-4-10-18(3)31-27(36)25-29-17-21(30)24(39-29)22(23(29)28(37)33(25)15-8-6-7-9-16-34)26(35)32-19-11-13-20(14-12-19)38-5-2/h11-14,18,21-25,34H,4-10,15-17H2,1-3H3,(H,31,36)(H,32,35)/t18?,21?,22-,23+,24-,25?,29?/m1/s1
InChIKey	FSHYBAKZEMNGIJ-UOPBDMOHSA-N
XLogP	4.35
TPSA	107.97 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	4.35
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,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841684) is (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@H]3SC12CC3Br.

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

The InChIKey is FSHYBAKZEMNGIJ-UOPBDMOHSA-N. The full InChI is InChI=1S/C29H42BrN3O5S/c1-4-10-18(3)31-27(36)25-29-17-21(30)24(39-29)22(23(29)28(37)33(25)15-8-6-7-9-16-34)26(35)32-19-11-13-20(14-12-19)38-5-2/h11-14,18,21-25,34H,4-10,15-17H2,1-3H3,(H,31,36)(H,32,35)/t18?,21?,22-,23+,24-,25?,29?/m1/s1.

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

(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 624.64 g/mol, XLogP of 4.35, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).