[(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate

C26H33Cl2FN4O8 — CID 139783828

IUPAC[(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate
SMILES[2H]C(C)(C)[C@@H](N)C(=O)O[C@H]1[C@H](F)C(n2cc(CC)c(=O)[nH]c2=O)O[C@@H]1CNC(=O)[C@H](C)Oc1cc(OC)c(Cl)cc1Cl
InChIInChI=1S/C26H33Cl2FN4O8/c1-6-13-10-33(26(37)32-23(13)35)24-19(29)21(41-25(36)20(30)11(2)3)18(40-24)9-31-22(34)12(4)39-17-8-16(38-5)14(27)7-15(17)28/h7-8,10-12,18-21,24H,6,9,30H2,1-5H3,(H,31,34)(H,32,35,37)/t12-,18+,19-,20+,21+,24?/m0/s1/i11D
InChIKeyGCGNTIIGCWRBRP-GLJUBEKFSA-N
MW620.48 g/mol
LogP2.13
Rot. Bonds11

About [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate

[(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate (PubChem CID 139783828) has the molecular formula C26H33Cl2FN4O8 and a molecular weight of 620.48 g/mol. Its IUPAC name is [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate
PubChem CID139783828
Molecular FormulaC26H33Cl2FN4O8
Molecular Weight620.48 g/mol
Exact Mass619.17
IUPAC Name[(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate
SMILES[2H]C(C)(C)[C@@H](N)C(=O)O[C@H]1[C@H](F)C(n2cc(CC)c(=O)[nH]c2=O)O[C@@H]1CNC(=O)[C@H](C)Oc1cc(OC)c(Cl)cc1Cl
InChIInChI=1S/C26H33Cl2FN4O8/c1-6-13-10-33(26(37)32-23(13)35)24-19(29)21(41-25(36)20(30)11(2)3)18(40-24)9-31-22(34)12(4)39-17-8-16(38-5)14(27)7-15(17)28/h7-8,10-12,18-21,24H,6,9,30H2,1-5H3,(H,31,34)(H,32,35,37)/t12-,18+,19-,20+,21+,24?/m0/s1/i11D
InChIKeyGCGNTIIGCWRBRP-GLJUBEKFSA-N
XLogP2.13
TPSA163.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.48
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-2-[[[(2R)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 22880828
[(2R,3R,4S,5R)-2-[[2-(2,4-dichloro-5-methoxyphenoxy)propanoylamino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 67625821
[(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
(2R)-N-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-3-methylbutanoyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-2-(2,4-dichloro-5-methoxyphenoxy)propanamide
CID 67645777
2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 56974544
(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 67926609
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 118262381
5-ethyl-1-[5-ethyl-4-hydroxy-3-(1-methoxypropan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 91296344
(2S)-2-amino-N-[(2S,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 14515583
3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid
CID 59043130
(9S)-N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-4-methoxy-N-methyl-9H-xanthene-9-carboxamide
CID 67699562
N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl]-10,10-dioxo-9H-thioxanthene-9-carboxamide
CID 5275947

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate?
The IUPAC name of [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate (CID 139783828) is [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate?
The canonical SMILES for [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate is [2H]C(C)(C)[C@@H](N)C(=O)O[C@H]1[C@H](F)C(n2cc(CC)c(=O)[nH]c2=O)O[C@@H]1CNC(=O)[C@H](C)Oc1cc(OC)c(Cl)cc1Cl.
What is the InChIKey of [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate?
The InChIKey is GCGNTIIGCWRBRP-GLJUBEKFSA-N. The full InChI is InChI=1S/C26H33Cl2FN4O8/c1-6-13-10-33(26(37)32-23(13)35)24-19(29)21(41-25(36)20(30)11(2)3)18(40-24)9-31-22(34)12(4)39-17-8-16(38-5)14(27)7-15(17)28/h7-8,10-12,18-21,24H,6,9,30H2,1-5H3,(H,31,34)(H,32,35,37)/t12-,18+,19-,20+,21+,24?/m0/s1/i11D.
What are the key properties of [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate?
[(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate has a molecular weight of 620.48 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate is sourced from PubChem (CID 139783828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).