[[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C25H37N2O9PS — CID 58972157

IUPAC[[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCC(CC)C(=O)c1sc(N)nc1-c1ccc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)o1
InChIInChI=1S/C25H37N2O9PS/c1-9-15(10-2)19(28)20-18(27-23(26)38-20)16-11-12-17(36-16)37(31,34-13-32-21(29)24(3,4)5)35-14-33-22(30)25(6,7)8/h11-12,15H,9-10,13-14H2,1-8H3,(H2,26,27)
InChIKeyGUFDGVOSUVNVOJ-UHFFFAOYSA-N
MW572.62 g/mol
LogP5.55
Rot. Bonds12

About [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 58972157) has the molecular formula C25H37N2O9PS and a molecular weight of 572.62 g/mol. Its IUPAC name is [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID58972157
Molecular FormulaC25H37N2O9PS
Molecular Weight572.62 g/mol
Exact Mass572.20
IUPAC Name[[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCC(CC)C(=O)c1sc(N)nc1-c1ccc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)o1
InChIInChI=1S/C25H37N2O9PS/c1-9-15(10-2)19(28)20-18(27-23(26)38-20)16-11-12-17(36-16)37(31,34-13-32-21(29)24(3,4)5)35-14-33-22(30)25(6,7)8/h11-12,15H,9-10,13-14H2,1-8H3,(H2,26,27)
InChIKeyGUFDGVOSUVNVOJ-UHFFFAOYSA-N
XLogP5.55
TPSA157.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

Managlinat Dialanetil
CID 9811837
Mb-07803
CID 24770445
Mb-05032
CID 11289630
{5-[2-Amino-5-(2,2-dimethylpropionyl)thiazol-4-yl]-furan-2-yl}phosphonic acid
CID 24770594
2-Amino-5-benzyloxycarbonyl-4-[2-(5-phosphono)furanyl]-thiazole
CID 50992509
2-Amino-5-(2-furanyl)-4-[2-(5-phosphono)furanyl]thiazole
CID 50992650
2-Methylamino-5-isobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993366
2-Amino-5-hydroxymethyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993448
[5-(2-Amino-5-propan-2-yl-1,3-thiazol-4-yl)furan-2-yl]phosphonic acid
CID 50993449
2-Amino-5-cyclobutyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993523
2-Amino-5-benzyl-4-[2-(5-phosphono)furanyl]thiazole
CID 50993529
2-Amino-5-isopropyl-4-[2-(5-phosphono)furanyl]thiazole
CID 53320676

Frequently Asked Questions

What is the IUPAC name of [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 58972157) is [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCC(CC)C(=O)c1sc(N)nc1-c1ccc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)o1.
What is the InChIKey of [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is GUFDGVOSUVNVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2O9PS/c1-9-15(10-2)19(28)20-18(27-23(26)38-20)16-11-12-17(36-16)37(31,34-13-32-21(29)24(3,4)5)35-14-33-22(30)25(6,7)8/h11-12,15H,9-10,13-14H2,1-8H3,(H2,26,27).
What are the key properties of [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 572.62 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2-amino-5-(2-ethylbutanoyl)-1,3-thiazol-4-yl]furan-2-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58972157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).