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

C27H39N3O4S — CID 23925114

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

(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925114) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-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)-6-N-benzyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925114
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCCNC(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3
• InChI: InChI=1S/C27H39N3O4S/c1-2-3-8-15-28-25(33)23-27-14-13-20(35-27)21(24(32)29-18-19-11-6-4-7-12-19)22(27)26(34)30(23)16-9-5-10-17-31/h4,6-7,11-12,20-23,31H,2-3,5,8-10,13-18H2,1H3,(H,28,33)(H,29,32)/t20-,21+,22-,23?,27?/m0/s1
• InChIKey: UXGDEONLWNKJDR-NJKQDDEASA-N
• XLogP: 2.86
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	2.86
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-3-(5-hydroxypentyl)-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)-6-N-benzyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925114) is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-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)-6-N-benzyl-3-(5-hydroxypentyl)-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)-6-N-benzyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCCNC(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3.

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

The InChIKey is UXGDEONLWNKJDR-NJKQDDEASA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-2-3-8-15-28-25(33)23-27-14-13-20(35-27)21(24(32)29-18-19-11-6-4-7-12-19)22(27)26(34)30(23)16-9-5-10-17-31/h4,6-7,11-12,20-23,31H,2-3,5,8-10,13-18H2,1H3,(H,28,33)(H,29,32)/t20-,21+,22-,23?,27?/m0/s1.

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

(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 501.69 g/mol, XLogP of 2.86, 13 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-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).