3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide

C21H27N3O5 — CID 44601574

IUPAC3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide
SMILESCCC(NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H27N3O5/c1-3-15(14-7-5-4-6-8-14)22-18(26)10-9-17-16(25)11-19(29-17)24-12-13(2)20(27)23-21(24)28/h4-8,12,15-17,19,25H,3,9-11H2,1-2H3,(H,22,26)(H,23,27,28)/t15?,16-,17+,19+/m0/s1
InChIKeyKVQZXPLPWLCCCJ-OBSQJGKHSA-N
MW401.46 g/mol
LogP1.54
Rot. Bonds7

About 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide

3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide (PubChem CID 44601574) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide
PubChem CID44601574
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide
SMILESCCC(NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H27N3O5/c1-3-15(14-7-5-4-6-8-14)22-18(26)10-9-17-16(25)11-19(29-17)24-12-13(2)20(27)23-21(24)28/h4-8,12,15-17,19,25H,3,9-11H2,1-2H3,(H,22,26)(H,23,27,28)/t15?,16-,17+,19+/m0/s1
InChIKeyKVQZXPLPWLCCCJ-OBSQJGKHSA-N
XLogP1.54
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide
CID 51360174
1-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]butanamide
CID 90669226
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
1-[(2R,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57079111
1-[(2R,4S,5R)-4-hydroxy-5-[(tritylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54327478
1-[(2R,4S,5R)-4-hydroxy-5-(phenylselanyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22862774
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide
CID 57238319
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,3R,5S)-2-ethyl-5-propyloxolan-3-ol
CID 160597134

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide?
The IUPAC name of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide (CID 44601574) is 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide.
What is the SMILES notation for 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide?
The canonical SMILES for 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide is CCC(NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1.
What is the InChIKey of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide?
The InChIKey is KVQZXPLPWLCCCJ-OBSQJGKHSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-15(14-7-5-4-6-8-14)22-18(26)10-9-17-16(25)11-19(29-17)24-12-13(2)20(27)23-21(24)28/h4-8,12,15-17,19,25H,3,9-11H2,1-2H3,(H,22,26)(H,23,27,28)/t15?,16-,17+,19+/m0/s1.
What are the key properties of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide?
3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide has a molecular weight of 401.46 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(1-phenylpropyl)propanamide is sourced from PubChem (CID 44601574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).