(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

C26H33Cl2FN4O8 — CID 67645777

IUPAC(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
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@](O)(C(=O)[C@@H](N)C(C)C)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C26H33Cl2FN4O8/c1-6-13-10-33(25(37)32-23(13)36)24-20(29)26(38,21(34)19(30)11(2)3)18(41-24)9-31-22(35)12(4)40-17-8-16(39-5)14(27)7-15(17)28/h7-8,10-12,18-20,24,38H,6,9,30H2,1-5H3,(H,31,35)(H,32,36,37)/t12-,18-,19+,20+,24-,26-/m1/s1
InChIKeySCRFVZAHKMZHMT-PILWNLGQSA-N
MW619.47 g/mol
LogP1.52
Rot. Bonds11

About (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

(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 (PubChem CID 67645777) has the molecular formula C26H33Cl2FN4O8 and a molecular weight of 619.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67645777
Molecular FormulaC26H33Cl2FN4O8
Molecular Weight619.47 g/mol
Exact Mass618.17
IUPAC Name(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
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@](O)(C(=O)[C@@H](N)C(C)C)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C26H33Cl2FN4O8/c1-6-13-10-33(25(37)32-23(13)36)24-20(29)26(38,21(34)19(30)11(2)3)18(41-24)9-31-22(35)12(4)40-17-8-16(39-5)14(27)7-15(17)28/h7-8,10-12,18-20,24,38H,6,9,30H2,1-5H3,(H,31,35)(H,32,36,37)/t12-,18-,19+,20+,24-,26-/m1/s1
InChIKeySCRFVZAHKMZHMT-PILWNLGQSA-N
XLogP1.52
TPSA174.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.47
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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

Launch Full Analysis

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)-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
[(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
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
N-[[(2R,3R,4R,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-3-prop-2-enyloxolan-2-yl]methyl]-9H-thioxanthene-9-carboxamide
CID 67700170
[(2R,3R,5S)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67459679
(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
(2S,3S)-2-amino-N-(5-chloro-2,4-dimethoxyphenyl)-3-methylpentanamide
CID 28515111
5-ethyl-1-[5-ethyl-4-hydroxy-3-(1-methoxypropan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 91296344

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@](O)(C(=O)[C@@H](N)C(C)C)[C@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of (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?
The InChIKey is SCRFVZAHKMZHMT-PILWNLGQSA-N. The full InChI is InChI=1S/C26H33Cl2FN4O8/c1-6-13-10-33(25(37)32-23(13)36)24-20(29)26(38,21(34)19(30)11(2)3)18(41-24)9-31-22(35)12(4)40-17-8-16(39-5)14(27)7-15(17)28/h7-8,10-12,18-20,24,38H,6,9,30H2,1-5H3,(H,31,35)(H,32,36,37)/t12-,18-,19+,20+,24-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 619.47 g/mol, XLogP of 1.52, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67645777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).