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

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

(5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25081701) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is (5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	25081701
Molecular Formula	C19H31N3O4S
Molecular Weight	397.54 g/mol
Exact Mass	397.20
IUPAC Name	(5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3CCC12S3
InChI	InChI=1S/C19H31N3O4S/c1-3-4-5-9-21-17(25)15-19-8-7-12(27-19)13(16(24)20-2)14(19)18(26)22(15)10-6-11-23/h12-15,23H,3-11H2,1-2H3,(H,20,24)(H,21,25)/t12-,13+,14-,15?,19?/m0/s1
InChIKey	YTZJFVTZOZNPFH-JGSJAHFJSA-N
XLogP	0.51
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	0.51
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)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25081701) is (5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

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

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

The InChIKey is YTZJFVTZOZNPFH-JGSJAHFJSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-3-4-5-9-21-17(25)15-19-8-7-12(27-19)13(16(24)20-2)14(19)18(26)22(15)10-6-11-23/h12-15,23H,3-11H2,1-2H3,(H,20,24)(H,21,25)/t12-,13+,14-,15?,19?/m0/s1.

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

(5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 397.54 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25081701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).