(5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25080659) has the molecular formula C24H41N3O4S and a molecular weight of 467.68 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	25080659
Molecular Formula	C24H41N3O4S
Molecular Weight	467.68 g/mol
Exact Mass	467.28
IUPAC Name	(5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NC(C)(C)C)N(CCCCCCO)C(=O)[C@H]13
InChI	InChI=1S/C24H41N3O4S/c1-6-11-25-20(29)17-16-14-15(2)24(32-16)18(17)22(31)27(12-9-7-8-10-13-28)19(24)21(30)26-23(3,4)5/h15-19,28H,6-14H2,1-5H3,(H,25,29)(H,26,30)/t15?,16-,17+,18-,19?,24?/m0/s1
InChIKey	SLNQTUGLZVGZQV-NWKALXCASA-N
XLogP	2.32
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.68
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25080659) is (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NC(C)(C)C)N(CCCCCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is SLNQTUGLZVGZQV-NWKALXCASA-N. The full InChI is InChI=1S/C24H41N3O4S/c1-6-11-25-20(29)17-16-14-15(2)24(32-16)18(17)22(31)27(12-9-7-8-10-13-28)19(24)21(30)26-23(3,4)5/h15-19,28H,6-14H2,1-5H3,(H,25,29)(H,26,30)/t15?,16-,17+,18-,19?,24?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 467.68 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25080659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).