N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide

C21H27N3O5 — CID 57238319

IUPACN-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNC(=O)CC(C)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O5/c1-3-14-12-24(21(28)23-20(14)27)19-10-16(25)17(29-19)11-22-18(26)9-13(2)15-7-5-4-6-8-15/h4-8,12-13,16-17,19,25H,3,9-11H2,1-2H3,(H,22,26)(H,23,27,28)/t13?,16?,17-,19-/m0/s1
InChIKeyAZIFXXQEQISUQK-ZDZDDUJFSA-N
MW401.46 g/mol
LogP1.06
Rot. Bonds7

About N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide

N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide (PubChem CID 57238319) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide
PubChem CID57238319
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC NameN-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNC(=O)CC(C)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O5/c1-3-14-12-24(21(28)23-20(14)27)19-10-16(25)17(29-19)11-22-18(26)9-13(2)15-7-5-4-6-8-15/h4-8,12-13,16-17,19,25H,3,9-11H2,1-2H3,(H,22,26)(H,23,27,28)/t13?,16?,17-,19-/m0/s1
InChIKeyAZIFXXQEQISUQK-ZDZDDUJFSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 57058563
2-(benzenesulfonyl)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 57168397
N-[[5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-methylbenzamide
CID 21158116
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-fluorobenzamide
CID 57002143
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9,10-dihydroanthracene-9-carboxamide
CID 5275938
(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 67926609
3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 57166802
2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate
CID 55299889
2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 56974544
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]butanamide
CID 90669226
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(4-phenylbutyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54180454
5-ethyl-1-[(2S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57021254

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide?
The IUPAC name of N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide (CID 57238319) is N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide.
What is the SMILES notation for N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide?
The canonical SMILES for N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide is CCc1cn([C@@H]2CC(O)[C@H](CNC(=O)CC(C)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide?
The InChIKey is AZIFXXQEQISUQK-ZDZDDUJFSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-14-12-24(21(28)23-20(14)27)19-10-16(25)17(29-19)11-22-18(26)9-13(2)15-7-5-4-6-8-15/h4-8,12-13,16-17,19,25H,3,9-11H2,1-2H3,(H,22,26)(H,23,27,28)/t13?,16?,17-,19-/m0/s1.
What are the key properties of N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide?
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide has a molecular weight of 401.46 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-3-phenylbutanamide is sourced from PubChem (CID 57238319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).