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

C28H40N4O5S — CID 23869192

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

(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869192) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-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-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869192
• Molecular Formula: C28H40N4O5S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.27
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(NCCN1CCOCC1)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3
• InChI: InChI=1S/C28H40N4O5S/c33-16-6-2-5-12-32-24(26(35)29-11-13-31-14-17-37-18-15-31)28-10-9-21(38-28)22(23(28)27(32)36)25(34)30-19-20-7-3-1-4-8-20/h1,3-4,7-8,21-24,33H,2,5-6,9-19H2,(H,29,35)(H,30,34)/t21-,22+,23-,24?,28?/m0/s1
• InChIKey: DDSSGNXCAPUWIJ-NZJGDCIOSA-N
• XLogP: 1.00
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-2-N-(2-morpholin-4-ylethyl)-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-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869192) is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-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-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-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-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NCCN1CCOCC1)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)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is DDSSGNXCAPUWIJ-NZJGDCIOSA-N. The full InChI is InChI=1S/C28H40N4O5S/c33-16-6-2-5-12-32-24(26(35)29-11-13-31-14-17-37-18-15-31)28-10-9-21(38-28)22(23(28)27(32)36)25(34)30-19-20-7-3-1-4-8-20/h1,3-4,7-8,21-24,33H,2,5-6,9-19H2,(H,29,35)(H,30,34)/t21-,22+,23-,24?,28?/m0/s1.

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

(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 544.72 g/mol, XLogP of 1.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).