[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C19H29F2N5O6 — CID 169179146

IUPAC[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)[C@@H](N)C(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C19H29F2N5O6/c1-8(2)12(22)15(28)24-11-5-6-26(18(30)25-11)17-19(20,21)14(10(7-27)31-17)32-16(29)13(23)9(3)4/h5-6,8-10,12-14,17,27H,7,22-23H2,1-4H3,(H,24,25,28,30)/t10-,12?,13+,14-,17-/m1/s1
InChIKeyWPMPLJUDSWLYOI-VMNVMJOISA-N
MW461.47 g/mol
LogP-0.41
Rot. Bonds8

About [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 169179146) has the molecular formula C19H29F2N5O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID169179146
Molecular FormulaC19H29F2N5O6
Molecular Weight461.47 g/mol
Exact Mass461.21
IUPAC Name[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)[C@@H](N)C(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C19H29F2N5O6/c1-8(2)12(22)15(28)24-11-5-6-26(18(30)25-11)17-19(20,21)14(10(7-27)31-17)32-16(29)13(23)9(3)4/h5-6,8-10,12-14,17,27H,7,22-23H2,1-4H3,(H,24,25,28,30)/t10-,12?,13+,14-,17-/m1/s1
InChIKeyWPMPLJUDSWLYOI-VMNVMJOISA-N
XLogP-0.41
TPSA171.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 169179146) is [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is CC(C)C(N)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)[C@@H](N)C(C)C)C2(F)F)c(=O)n1.
What is the InChIKey of [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is WPMPLJUDSWLYOI-VMNVMJOISA-N. The full InChI is InChI=1S/C19H29F2N5O6/c1-8(2)12(22)15(28)24-11-5-6-26(18(30)25-11)17-19(20,21)14(10(7-27)31-17)32-16(29)13(23)9(3)4/h5-6,8-10,12-14,17,27H,7,22-23H2,1-4H3,(H,24,25,28,30)/t10-,12?,13+,14-,17-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 461.47 g/mol, XLogP of -0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 169179146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).