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

C21H27N3O5 — CID 51360174

IUPAC3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCCCc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O5/c1-14-13-24(21(28)23-20(14)27)19-12-16(25)17(29-19)9-10-18(26)22-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,13,16-17,19,25H,5,8-12H2,1H3,(H,22,26)(H,23,27,28)/t16-,17+,19+/m0/s1
InChIKeyDRMOGTYGXJDMIS-YQVWRLOYSA-N
MW401.46 g/mol
LogP1.02
Rot. Bonds8

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

3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 51360174) 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-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide
PubChem CID51360174
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-(3-phenylpropyl)propanamide
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCCCc3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O5/c1-14-13-24(21(28)23-20(14)27)19-12-16(25)17(29-19)9-10-18(26)22-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,13,16-17,19,25H,5,8-12H2,1H3,(H,22,26)(H,23,27,28)/t16-,17+,19+/m0/s1
InChIKeyDRMOGTYGXJDMIS-YQVWRLOYSA-N
XLogP1.02
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-2-[[hydroxy(3-phenylpropoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71484265
methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate
CID 51360185
1-[(2R,4S,5R)-4-hydroxy-5-[(tritylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54327478
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
1-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57153361
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 54108692
[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 53363638
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581

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-(3-phenylpropyl)propanamide?
The IUPAC name of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide (CID 51360174) is 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-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-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide is Cc1cn([C@H]2C[C@H](O)[C@@H](CCC(=O)NCCCc3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide?
The InChIKey is DRMOGTYGXJDMIS-YQVWRLOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14-13-24(21(28)23-20(14)27)19-12-16(25)17(29-19)9-10-18(26)22-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,13,16-17,19,25H,5,8-12H2,1H3,(H,22,26)(H,23,27,28)/t16-,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-(3-phenylpropyl)propanamide?
3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 401.46 g/mol, XLogP of 1.02, 8 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-(3-phenylpropyl)propanamide is sourced from PubChem (CID 51360174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).