(5S,6R,7S)-2-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 25092935) has the molecular formula C26H43N3O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-cyclohexyl-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-cyclohexyl-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	25092935
Molecular Formula	C26H43N3O4S
Molecular Weight	493.71 g/mol
Exact Mass	493.30
IUPAC Name	(5S,6R,7S)-2-N-cyclohexyl-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)NC2CCCCC2)N(CCCCCCO)C(=O)[C@H]13
InChI	InChI=1S/C26H43N3O4S/c1-3-13-27-23(31)20-19-16-17(2)26(34-19)21(20)25(33)29(14-9-4-5-10-15-30)22(26)24(32)28-18-11-7-6-8-12-18/h17-22,30H,3-16H2,1-2H3,(H,27,31)(H,28,32)/t17?,19-,20+,21-,22?,26?/m0/s1
InChIKey	DCPIKEAMLNLUTE-HXCWDWHLSA-N
XLogP	2.85
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.71
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,6R,7S)-2-N-cyclohexyl-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-cyclohexyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25092935) is (5S,6R,7S)-2-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)NC2CCCCC2)N(CCCCCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-2-N-cyclohexyl-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 DCPIKEAMLNLUTE-HXCWDWHLSA-N. The full InChI is InChI=1S/C26H43N3O4S/c1-3-13-27-23(31)20-19-16-17(2)26(34-19)21(20)25(33)29(14-9-4-5-10-15-30)22(26)24(32)28-18-11-7-6-8-12-18/h17-22,30H,3-16H2,1-2H3,(H,27,31)(H,28,32)/t17?,19-,20+,21-,22?,26?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-cyclohexyl-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-cyclohexyl-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 493.71 g/mol, XLogP of 2.85, 11 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-cyclohexyl-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 25092935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).