N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide

C23H31N3O5 — CID 59035858

IUPACN-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide
SMILESCC(CCCCCCc1ccccc1)C(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C23H31N3O5/c1-17(9-5-2-3-6-10-18-11-7-4-8-12-18)22(28)24-19-13-14-26(23(29)25-19)20-16-30-21(15-27)31-20/h4,7-8,11-14,17,20-21,27H,2-3,5-6,9-10,15-16H2,1H3,(H,24,25,28,29)/t17?,20-,21-/m0/s1
InChIKeySTZUNAFLXSGWPV-FUKGKQRISA-N
MW429.52 g/mol
LogP2.87
Rot. Bonds11

About N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide

N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide (PubChem CID 59035858) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide.

Molecular Properties

Compound NameN-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide
PubChem CID59035858
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC NameN-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide
SMILESCC(CCCCCCc1ccccc1)C(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C23H31N3O5/c1-17(9-5-2-3-6-10-18-11-7-4-8-12-18)22(28)24-19-13-14-26(23(29)25-19)20-16-30-21(15-27)31-20/h4,7-8,11-14,17,20-21,27H,2-3,5-6,9-10,15-16H2,1H3,(H,24,25,28,29)/t17?,20-,21-/m0/s1
InChIKeySTZUNAFLXSGWPV-FUKGKQRISA-N
XLogP2.87
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate
CID 59035655
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate
CID 159437595
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide
CID 59035700
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
(2S)-N-[1-[(2S,3S,4S,5S)-4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 95370490
(2S)-N-[1-[(2R,3S,4S,5S)-4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 95370491
(1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 59035642
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate
CID 157101180
N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-2-phenylacetamide
CID 162814098
ethyl N-[1-[(2S,4S)-2-formyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 142134209
benzyl N-[6-acetamido-1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxohexan-2-yl]carbamate
CID 123441868

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide?
The IUPAC name of N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide (CID 59035858) is N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide.
What is the SMILES notation for N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide?
The canonical SMILES for N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide is CC(CCCCCCc1ccccc1)C(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1.
What is the InChIKey of N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide?
The InChIKey is STZUNAFLXSGWPV-FUKGKQRISA-N. The full InChI is InChI=1S/C23H31N3O5/c1-17(9-5-2-3-6-10-18-11-7-4-8-12-18)22(28)24-19-13-14-26(23(29)25-19)20-16-30-21(15-27)31-20/h4,7-8,11-14,17,20-21,27H,2-3,5-6,9-10,15-16H2,1H3,(H,24,25,28,29)/t17?,20-,21-/m0/s1.
What are the key properties of N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide?
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide has a molecular weight of 429.52 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide is sourced from PubChem (CID 59035858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).