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

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

(5S,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25081747) has the molecular formula C23H39N3O4S and a molecular weight of 453.65 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-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,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	25081747
Molecular Formula	C23H39N3O4S
Molecular Weight	453.65 g/mol
Exact Mass	453.27
IUPAC Name	(5S,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCCCNC(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCCC)[C@H]3CC(C)C12S3
InChI	InChI=1S/C23H39N3O4S/c1-4-6-11-25-21(29)19-23-15(3)14-16(31-23)17(20(28)24-10-5-2)18(23)22(30)26(19)12-8-7-9-13-27/h15-19,27H,4-14H2,1-3H3,(H,24,28)(H,25,29)/t15?,16-,17+,18+,19?,23?/m1/s1
InChIKey	GBESLAFWLUGNTB-AQMCUDQOSA-N
XLogP	1.93
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.65
LogP ≤ 5	1.93
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)-2-N-butyl-3-(5-hydroxypentyl)-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,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25081747) is (5S,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-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,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-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,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCCC)[C@H]3CC(C)C12S3.

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

The InChIKey is GBESLAFWLUGNTB-AQMCUDQOSA-N. The full InChI is InChI=1S/C23H39N3O4S/c1-4-6-11-25-21(29)19-23-15(3)14-16(31-23)17(20(28)24-10-5-2)18(23)22(30)26(19)12-8-7-9-13-27/h15-19,27H,4-14H2,1-3H3,(H,24,28)(H,25,29)/t15?,16-,17+,18+,19?,23?/m1/s1.

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

(5S,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-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 453.65 g/mol, XLogP of 1.93, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-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 25081747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).