[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate

C42H50N4O8 — CID 71732751

IUPAC[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C42H50N4O8/c1-6-27(4)36(43)39(49)44-37(26(2)3)40(50)54-32-22-34(46-24-28(5)38(48)45-41(46)51)53-33(32)25-52-35(47)23-42(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-21,24,26-27,32-34,36-37H,6,22-23,25,43H2,1-5H3,(H,44,49)(H,45,48,51)/t27-,32-,33+,34+,36-,37-/m0/s1
InChIKeyFXVLECNOFGABLK-PGONPMSFSA-N
MW738.88 g/mol
LogP4.53
Rot. Bonds15

About [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 71732751) has the molecular formula C42H50N4O8 and a molecular weight of 738.88 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID71732751
Molecular FormulaC42H50N4O8
Molecular Weight738.88 g/mol
Exact Mass738.36
IUPAC Name[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C42H50N4O8/c1-6-27(4)36(43)39(49)44-37(26(2)3)40(50)54-32-22-34(46-24-28(5)38(48)45-41(46)51)53-33(32)25-52-35(47)23-42(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-21,24,26-27,32-34,36-37H,6,22-23,25,43H2,1-5H3,(H,44,49)(H,45,48,51)/t27-,32-,33+,34+,36-,37-/m0/s1
InChIKeyFXVLECNOFGABLK-PGONPMSFSA-N
XLogP4.53
TPSA171.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.88
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 46836488
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
CID 15725811
[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyloxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
CID 101165928
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
CID 11366205
CID 11366205
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481
(2S)-2-amino-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-methylbutanamide
CID 14456607

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate (CID 71732751) is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is FXVLECNOFGABLK-PGONPMSFSA-N. The full InChI is InChI=1S/C42H50N4O8/c1-6-27(4)36(43)39(49)44-37(26(2)3)40(50)54-32-22-34(46-24-28(5)38(48)45-41(46)51)53-33(32)25-52-35(47)23-42(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-21,24,26-27,32-34,36-37H,6,22-23,25,43H2,1-5H3,(H,44,49)(H,45,48,51)/t27-,32-,33+,34+,36-,37-/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate?
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 738.88 g/mol, XLogP of 4.53, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 71732751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).