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

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

(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925397) has the molecular formula C25H43N3O4S and a molecular weight of 481.70 g/mol. Its IUPAC name is (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23925397
Molecular Formula	C25H43N3O4S
Molecular Weight	481.70 g/mol
Exact Mass	481.30
IUPAC Name	(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCCC)[C@@]3(C)CCC12S3
InChI	InChI=1S/C25H43N3O4S/c1-4-6-9-15-27-22(31)20-25-13-12-24(3,33-25)18(21(30)26-14-5-2)19(25)23(32)28(20)16-10-7-8-11-17-29/h18-20,29H,4-17H2,1-3H3,(H,26,30)(H,27,31)/t18-,19-,20?,24+,25?/m0/s1
InChIKey	GUVOUISINSWEOI-AQSYCGSKSA-N
XLogP	2.85
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	14
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	2.85
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,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925397) is (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCCC)[C@@]3(C)CCC12S3.

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

The InChIKey is GUVOUISINSWEOI-AQSYCGSKSA-N. The full InChI is InChI=1S/C25H43N3O4S/c1-4-6-9-15-27-22(31)20-25-13-12-24(3,33-25)18(21(30)26-14-5-2)19(25)23(32)28(20)16-10-7-8-11-17-29/h18-20,29H,4-17H2,1-3H3,(H,26,30)(H,27,31)/t18-,19-,20?,24+,25?/m0/s1.

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

(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 481.70 g/mol, XLogP of 2.85, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).