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

C31H39N3O4S — CID 23980931

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

(5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980931) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23980931
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1ccc(C)c(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@]4(C)CCC23S4)c1
• InChI: InChI=1S/C31H39N3O4S/c1-20-12-13-21(2)23(18-20)33-28(37)26-31-15-14-30(3,39-31)24(27(36)32-19-22-10-6-4-7-11-22)25(31)29(38)34(26)16-8-5-9-17-35/h4,6-7,10-13,18,24-26,35H,5,8-9,14-17,19H2,1-3H3,(H,32,36)(H,33,37)/t24-,25+,26?,30+,31?/m1/s1
• InChIKey: OUTNBENBZFUSFK-KFJQEDMNSA-N
• XLogP: 4.20
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980931) is (5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1ccc(C)c(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@]4(C)CCC23S4)c1.

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

The InChIKey is OUTNBENBZFUSFK-KFJQEDMNSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-20-12-13-21(2)23(18-20)33-28(37)26-31-15-14-30(3,39-31)24(27(36)32-19-22-10-6-4-7-11-22)25(31)29(38)34(26)16-8-5-9-17-35/h4,6-7,10-13,18,24-26,35H,5,8-9,14-17,19H2,1-3H3,(H,32,36)(H,33,37)/t24-,25+,26?,30+,31?/m1/s1.

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

(5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 549.74 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).