(4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

C26H38N4O8S — CID 166980101

About (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

(4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 166980101) has the molecular formula C26H38N4O8S and a molecular weight of 566.68 g/mol. Its IUPAC name is (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 166980101
• Molecular Formula: C26H38N4O8S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.24
• IUPAC Name: (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• SMILES: C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N/CC(=O)COCCOCCOC)=N2)oc(=O)c1
• InChI: InChI=1S/C26H38N4O8S/c1-5-7-21(22-13-20(37-8-6-2)14-23(32)38-22)29-25(33)26(27)17-39-24(30-26)18(3)28-15-19(31)16-36-12-11-35-10-9-34-4/h6,13-14,21H,2,5,7-12,15-17,27H2,1,3-4H3,(H,29,33)/b28-18+/t21-,26+/m1/s1
• InChIKey: DRTDYKLGVXYNFD-AOWRLFJDSA-N
• XLogP: 1.67
• TPSA: 164.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The IUPAC name of (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 166980101) is (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

What is the SMILES notation for (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The canonical SMILES for (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N/CC(=O)COCCOCCOC)=N2)oc(=O)c1.

What is the InChIKey of (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The InChIKey is DRTDYKLGVXYNFD-AOWRLFJDSA-N. The full InChI is InChI=1S/C26H38N4O8S/c1-5-7-21(22-13-20(37-8-6-2)14-23(32)38-22)29-25(33)26(27)17-39-24(30-26)18(3)28-15-19(31)16-36-12-11-35-10-9-34-4/h6,13-14,21H,2,5,7-12,15-17,27H2,1,3-4H3,(H,29,33)/b28-18+/t21-,26+/m1/s1.

What are the key properties of (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

(4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 1.67, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-amino-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166980101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).