(5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H43N3O4S — CID 23925553

About (5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925553) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925553
• Molecular Formula: C29H43N3O4S
• Molecular Weight: 529.75 g/mol
• Exact Mass: 529.30
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CC(C)C12S3
• InChI: InChI=1S/C29H43N3O4S/c1-4-12-20(3)31-27(35)25-29-19(2)17-22(37-29)23(26(34)30-18-21-13-8-7-9-14-21)24(29)28(36)32(25)15-10-5-6-11-16-33/h7-9,13-14,19-20,22-25,33H,4-6,10-12,15-18H2,1-3H3,(H,30,34)(H,31,35)/t19?,20?,22-,23+,24-,25?,29?/m0/s1
• InChIKey: UUXHTZZNKDAQGB-OJTUYQPWSA-N
• XLogP: 3.50
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.75
LogP ≤ 5	3.50
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-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925553) is (5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-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-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CC(C)C12S3.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UUXHTZZNKDAQGB-OJTUYQPWSA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-4-12-20(3)31-27(35)25-29-19(2)17-22(37-29)23(26(34)30-18-21-13-8-7-9-14-21)24(29)28(36)32(25)15-10-5-6-11-16-33/h7-9,13-14,19-20,22-25,33H,4-6,10-12,15-18H2,1-3H3,(H,30,34)(H,31,35)/t19?,20?,22-,23+,24-,25?,29?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 529.75 g/mol, XLogP of 3.50, 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-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).