N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide

C43H51F3N6O12 — CID 59119815

IUPACN-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(COCc3ccccc3)c2=O)C[C@@H]1CC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)n(COCc3ccccc3)c2=O)[C@H](OCCNC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C43H51F3N6O12/c1-4-31-30(18-34(63-31)49-20-26(2)37(55)51(41(49)58)24-60-22-28-11-7-5-8-12-28)17-33(53)48-19-32-35(54)36(62-16-15-47-40(57)43(44,45)46)39(64-32)50-21-27(3)38(56)52(42(50)59)25-61-23-29-13-9-6-10-14-29/h5-14,20-21,30-32,34-36,39,54H,4,15-19,22-25H2,1-3H3,(H,47,57)(H,48,53)/t30-,31+,32+,34+,35+,36+,39+/m0/s1
InChIKeyOHZAROAALSZZOD-XSTDMZGWSA-N
MW900.90 g/mol
LogP2.14
Rot. Bonds19

About N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide

N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide (PubChem CID 59119815) has the molecular formula C43H51F3N6O12 and a molecular weight of 900.90 g/mol. Its IUPAC name is N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
PubChem CID59119815
Molecular FormulaC43H51F3N6O12
Molecular Weight900.90 g/mol
Exact Mass900.35
IUPAC NameN-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(COCc3ccccc3)c2=O)C[C@@H]1CC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)n(COCc3ccccc3)c2=O)[C@H](OCCNC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C43H51F3N6O12/c1-4-31-30(18-34(63-31)49-20-26(2)37(55)51(41(49)58)24-60-22-28-11-7-5-8-12-28)17-33(53)48-19-32-35(54)36(62-16-15-47-40(57)43(44,45)46)39(64-32)50-21-27(3)38(56)52(42(50)59)25-61-23-29-13-9-6-10-14-29/h5-14,20-21,30-32,34-36,39,54H,4,15-19,22-25H2,1-3H3,(H,47,57)(H,48,53)/t30-,31+,32+,34+,35+,36+,39+/m0/s1
InChIKeyOHZAROAALSZZOD-XSTDMZGWSA-N
XLogP2.14
TPSA212.58 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.90
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
CID 59119800
1-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11844063
[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11479329
[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10930571
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione
CID 20707005
1-[(2R,4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 58062025
1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59119814
[(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10441170
3-benzyl-5-methyl-1-(4-phenylmethoxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione;ethane
CID 143737192
5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 11606312

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide (CID 59119815) is N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide is CC[C@H]1O[C@@H](n2cc(C)c(=O)n(COCc3ccccc3)c2=O)C[C@@H]1CC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)n(COCc3ccccc3)c2=O)[C@H](OCCNC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide?
The InChIKey is OHZAROAALSZZOD-XSTDMZGWSA-N. The full InChI is InChI=1S/C43H51F3N6O12/c1-4-31-30(18-34(63-31)49-20-26(2)37(55)51(41(49)58)24-60-22-28-11-7-5-8-12-28)17-33(53)48-19-32-35(54)36(62-16-15-47-40(57)43(44,45)46)39(64-32)50-21-27(3)38(56)52(42(50)59)25-61-23-29-13-9-6-10-14-29/h5-14,20-21,30-32,34-36,39,54H,4,15-19,22-25H2,1-3H3,(H,47,57)(H,48,53)/t30-,31+,32+,34+,35+,36+,39+/m0/s1.
What are the key properties of N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide?
N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide has a molecular weight of 900.90 g/mol, XLogP of 2.14, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,3R,4R,5R)-5-[[[2-[(2R,3R,5R)-2-ethyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]acetyl]amino]methyl]-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59119815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).