[(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

C31H41Cl2FN4O10 — CID 67625821

IUPAC[(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
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)C(C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C31H41Cl2FN4O10/c1-9-16-13-38(29(42)37-26(16)40)27-22(34)24(47-28(41)23(14(2)3)36-30(43)48-31(5,6)7)21(46-27)12-35-25(39)15(4)45-20-11-19(44-8)17(32)10-18(20)33/h10-11,13-15,21-24,27H,9,12H2,1-8H3,(H,35,39)(H,36,43)(H,37,40,42)/t15?,21-,22+,23+,24-,27-/m1/s1
InChIKeyZIOHBOJOMDTTMF-YWDGUTRMSA-N
MW719.59 g/mol
LogP3.69
Rot. Bonds12

About [(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

[(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 (PubChem CID 67625821) has the molecular formula C31H41Cl2FN4O10 and a molecular weight of 719.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67625821
Molecular FormulaC31H41Cl2FN4O10
Molecular Weight719.59 g/mol
Exact Mass718.22
IUPAC Name[(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
SMILESCCc1cn([C@@H]2O[C@H](CNC(=O)C(C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C31H41Cl2FN4O10/c1-9-16-13-38(29(42)37-26(16)40)27-22(34)24(47-28(41)23(14(2)3)36-30(43)48-31(5,6)7)21(46-27)12-35-25(39)15(4)45-20-11-19(44-8)17(32)10-18(20)33/h10-11,13-15,21-24,27H,9,12H2,1-8H3,(H,35,39)(H,36,43)(H,37,40,42)/t15?,21-,22+,23+,24-,27-/m1/s1
InChIKeyZIOHBOJOMDTTMF-YWDGUTRMSA-N
XLogP3.69
TPSA176.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.59
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCc1cn([C@@H]2O[C@H](CNC(=O)C(C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of [(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?
The InChIKey is ZIOHBOJOMDTTMF-YWDGUTRMSA-N. The full InChI is InChI=1S/C31H41Cl2FN4O10/c1-9-16-13-38(29(42)37-26(16)40)27-22(34)24(47-28(41)23(14(2)3)36-30(43)48-31(5,6)7)21(46-27)12-35-25(39)15(4)45-20-11-19(44-8)17(32)10-18(20)33/h10-11,13-15,21-24,27H,9,12H2,1-8H3,(H,35,39)(H,36,43)(H,37,40,42)/t15?,21-,22+,23+,24-,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 719.59 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67625821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).