[(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

C26H33Cl2FN4O8 — CID 22880828

IUPAC[(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
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H]2F)c(=O)[nH]c1=O
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-/m1/s1
InChIKeyGCGNTIIGCWRBRP-HYIGNHBCSA-N
MW619.47 g/mol
LogP2.13
Rot. Bonds11

About [(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

[(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 (PubChem CID 22880828) has the molecular formula C26H33Cl2FN4O8 and a molecular weight of 619.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22880828
Molecular FormulaC26H33Cl2FN4O8
Molecular Weight619.47 g/mol
Exact Mass618.17
IUPAC Name[(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
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H]2F)c(=O)[nH]c1=O
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-/m1/s1
InChIKeyGCGNTIIGCWRBRP-HYIGNHBCSA-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 ≤ 500619.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCc1cn([C@@H]2O[C@H](CNC(=O)[C@@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of [(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?
The InChIKey is GCGNTIIGCWRBRP-HYIGNHBCSA-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-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 619.47 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,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 is sourced from PubChem (CID 22880828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).