[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate

C25H36N4O9S — CID 154956317

IUPAC[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N/OC(=O)COCCOCCOC)=N2)oc(=O)c1
InChIInChI=1S/C25H36N4O9S/c1-5-7-19(20-13-18(36-8-6-2)14-21(30)37-20)27-24(32)25(26)16-39-23(28-25)17(3)29-38-22(31)15-35-12-11-34-10-9-33-4/h6,13-14,19H,2,5,7-12,15-16,26H2,1,3-4H3,(H,27,32)/b29-17+/t19-,25+/m1/s1
InChIKeyQZDBFOPODFBEQR-ZBSXBUOXSA-N
MW568.65 g/mol
LogP1.56
Rot. Bonds18

About [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate

[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate (PubChem CID 154956317) has the molecular formula C25H36N4O9S and a molecular weight of 568.65 g/mol. Its IUPAC name is [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate.

Molecular Properties

Compound Name[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate
PubChem CID154956317
Molecular FormulaC25H36N4O9S
Molecular Weight568.65 g/mol
Exact Mass568.22
IUPAC Name[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N/OC(=O)COCCOCCOC)=N2)oc(=O)c1
InChIInChI=1S/C25H36N4O9S/c1-5-7-19(20-13-18(36-8-6-2)14-21(30)37-20)27-24(32)25(26)16-39-23(28-25)17(3)29-38-22(31)15-35-12-11-34-10-9-33-4/h6,13-14,19H,2,5,7-12,15-16,26H2,1,3-4H3,(H,27,32)/b29-17+/t19-,25+/m1/s1
InChIKeyQZDBFOPODFBEQR-ZBSXBUOXSA-N
XLogP1.56
TPSA173.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The IUPAC name of [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate (CID 154956317) is [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate.
What is the SMILES notation for [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The canonical SMILES for [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N/OC(=O)COCCOCCOC)=N2)oc(=O)c1.
What is the InChIKey of [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The InChIKey is QZDBFOPODFBEQR-ZBSXBUOXSA-N. The full InChI is InChI=1S/C25H36N4O9S/c1-5-7-19(20-13-18(36-8-6-2)14-21(30)37-20)27-24(32)25(26)16-39-23(28-25)17(3)29-38-22(31)15-35-12-11-34-10-9-33-4/h6,13-14,19H,2,5,7-12,15-16,26H2,1,3-4H3,(H,27,32)/b29-17+/t19-,25+/m1/s1.
What are the key properties of [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate has a molecular weight of 568.65 g/mol, XLogP of 1.56, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate is sourced from PubChem (CID 154956317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).