[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride

C26H33Cl4FN4O8 — CID 22880834

IUPAC[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3c(Cl)cc(Cl)c(OC)c3Cl)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H]2F)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C26H32Cl3FN4O8.ClH/c1-6-12-9-34(26(38)33-23(12)36)24-17(30)21(42-25(37)18(31)10(2)3)15(41-24)8-32-22(35)11(4)40-20-14(28)7-13(27)19(39-5)16(20)29;/h7,9-11,15,17-18,21,24H,6,8,31H2,1-5H3,(H,32,35)(H,33,36,38);1H/t11-,15+,17-,18-,21+,24+;/m0./s1
InChIKeyOOFHRIBRRBBENP-ZJSJSOIBSA-N
MW690.38 g/mol
LogP3.20
Rot. Bonds11

About [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride

[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 22880834) has the molecular formula C26H33Cl4FN4O8 and a molecular weight of 690.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID22880834
Molecular FormulaC26H33Cl4FN4O8
Molecular Weight690.38 g/mol
Exact Mass688.10
IUPAC Name[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3c(Cl)cc(Cl)c(OC)c3Cl)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H]2F)c(=O)[nH]c1=O.Cl
InChIInChI=1S/C26H32Cl3FN4O8.ClH/c1-6-12-9-34(26(38)33-23(12)36)24-17(30)21(42-25(37)18(31)10(2)3)15(41-24)8-32-22(35)11(4)40-20-14(28)7-13(27)19(39-5)16(20)29;/h7,9-11,15,17-18,21,24H,6,8,31H2,1-5H3,(H,32,35)(H,33,36,38);1H/t11-,15+,17-,18-,21+,24+;/m0./s1
InChIKeyOOFHRIBRRBBENP-ZJSJSOIBSA-N
XLogP3.20
TPSA163.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.38
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 22880834) is [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride is CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3c(Cl)cc(Cl)c(OC)c3Cl)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H]2F)c(=O)[nH]c1=O.Cl.
What is the InChIKey of [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is OOFHRIBRRBBENP-ZJSJSOIBSA-N. The full InChI is InChI=1S/C26H32Cl3FN4O8.ClH/c1-6-12-9-34(26(38)33-23(12)36)24-17(30)21(42-25(37)18(31)10(2)3)15(41-24)8-32-22(35)11(4)40-20-14(28)7-13(27)19(39-5)16(20)29;/h7,9-11,15,17-18,21,24H,6,8,31H2,1-5H3,(H,32,35)(H,33,36,38);1H/t11-,15+,17-,18-,21+,24+;/m0./s1.
What are the key properties of [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride?
[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 690.38 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2S)-2-(2,4,6-trichloro-3-methoxyphenoxy)propanoyl]amino]methyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 22880834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).