N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide

C29H44N4O8S2 — CID 167358976

About N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide

N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide (PubChem CID 167358976) has the molecular formula C29H44N4O8S2 and a molecular weight of 640.82 g/mol. Its IUPAC name is N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide.

Molecular Properties

• Compound Name: N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide
• PubChem CID: 167358976
• Molecular Formula: C29H44N4O8S2
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.26
• IUPAC Name: N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide
• SMILES: CC1(C)CCc2c1nc1c(c2CC(=O)N=S(N)(=O)c2cnc(C(C)(O)COCCOCCOCCOCCO)s2)CCC1
• InChI: InChI=1S/C29H44N4O8S2/c1-28(2)8-7-21-22(20-5-4-6-23(20)32-26(21)28)17-24(35)33-43(30,37)25-18-31-27(42-25)29(3,36)19-41-16-15-40-14-13-39-12-11-38-10-9-34/h18,34,36H,4-17,19H2,1-3H3,(H2,30,33,35,37)
• InChIKey: HRCGPWIQZWTFSV-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 175.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide?

The IUPAC name of N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide (CID 167358976) is N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide.

What is the SMILES notation for N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide?

The canonical SMILES for N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide is CC1(C)CCc2c1nc1c(c2CC(=O)N=S(N)(=O)c2cnc(C(C)(O)COCCOCCOCCOCCO)s2)CCC1.

What is the InChIKey of N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide?

The InChIKey is HRCGPWIQZWTFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O8S2/c1-28(2)8-7-21-22(20-5-4-6-23(20)32-26(21)28)17-24(35)33-43(30,37)25-18-31-27(42-25)29(3,36)19-41-16-15-40-14-13-39-12-11-38-10-9-34/h18,34,36H,4-17,19H2,1-3H3,(H2,30,33,35,37).

What are the key properties of N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide?

N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide has a molecular weight of 640.82 g/mol, XLogP of 1.99, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide is sourced from PubChem (CID 167358976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).