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

C29H42N4O5S — CID 23925385

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

(5S,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925385) has the molecular formula C29H42N4O5S and a molecular weight of 558.75 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-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,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925385
• Molecular Formula: C29H42N4O5S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.29
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-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(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12S3
• InChI: InChI=1S/C29H42N4O5S/c34-17-7-2-1-6-13-33-25(27(36)30-12-14-32-15-18-38-19-16-32)29-11-10-22(39-29)23(24(29)28(33)37)26(35)31-20-21-8-4-3-5-9-21/h3-5,8-9,22-25,34H,1-2,6-7,10-20H2,(H,30,36)(H,31,35)/t22-,23+,24+,25?,29?/m1/s1
• InChIKey: RYJQKUXVAFKLCM-MZQLBTECSA-N
• XLogP: 1.40
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	1.40
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,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-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,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925385) is (5S,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-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,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-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,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-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(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12S3.

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

The InChIKey is RYJQKUXVAFKLCM-MZQLBTECSA-N. The full InChI is InChI=1S/C29H42N4O5S/c34-17-7-2-1-6-13-33-25(27(36)30-12-14-32-15-18-38-19-16-32)29-11-10-22(39-29)23(24(29)28(33)37)26(35)31-20-21-8-4-3-5-9-21/h3-5,8-9,22-25,34H,1-2,6-7,10-20H2,(H,30,36)(H,31,35)/t22-,23+,24+,25?,29?/m1/s1.

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

(5S,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-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 558.75 g/mol, XLogP of 1.40, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-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 23925385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).