[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate

C25H42N2O6 — CID 130198095

IUPAC[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1OC(N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(28)32-18-20-22(29)23(30)25(33-20)27-16-13-14-19(17-27)24(26)31/h13,16-17,20,22-23,25,29-30H,2-12,14-15,18H2,1H3,(H2,26,31)/t20?,22-,23-,25?/m1/s1
InChIKeyPWYUOUAVJPQCQX-URCXLILCSA-N
MW466.62 g/mol
LogP3.27
Rot. Bonds16

About [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate

[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate (PubChem CID 130198095) has the molecular formula C25H42N2O6 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
PubChem CID130198095
Molecular FormulaC25H42N2O6
Molecular Weight466.62 g/mol
Exact Mass466.30
IUPAC Name[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1OC(N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(28)32-18-20-22(29)23(30)25(33-20)27-16-13-14-19(17-27)24(26)31/h13,16-17,20,22-23,25,29-30H,2-12,14-15,18H2,1H3,(H2,26,31)/t20?,22-,23-,25?/m1/s1
InChIKeyPWYUOUAVJPQCQX-URCXLILCSA-N
XLogP3.27
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate 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

4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
CID 154954487
1-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridin-3-yl]octan-1-one
CID 135239405
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 158730573
[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162479619
[5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl pentanoate
CID 145371946
butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
CID 135255357
4-O-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 159990842
[(2S,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl butanoate
CID 144971544
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate?
The IUPAC name of [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate (CID 130198095) is [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate.
What is the SMILES notation for [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate?
The canonical SMILES for [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1OC(N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate?
The InChIKey is PWYUOUAVJPQCQX-URCXLILCSA-N. The full InChI is InChI=1S/C25H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(28)32-18-20-22(29)23(30)25(33-20)27-16-13-14-19(17-27)24(26)31/h13,16-17,20,22-23,25,29-30H,2-12,14-15,18H2,1H3,(H2,26,31)/t20?,22-,23-,25?/m1/s1.
What are the key properties of [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate?
[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate has a molecular weight of 466.62 g/mol, XLogP of 3.27, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate is sourced from PubChem (CID 130198095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).