[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C23H28N2O8 — CID 13340422

IUPAC[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCCN(Cc1ccncc1)C(=O)C(COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C23H28N2O8/c1-2-25(12-14-8-10-24-11-9-14)21(29)16(15-6-4-3-5-7-15)13-32-23(31)20-18(27)17(26)19(28)22(30)33-20/h3-11,16-20,22,26-28,30H,2,12-13H2,1H3/t16?,17-,18-,19+,20-,22+/m0/s1
InChIKeyDZHQXKWRGWRPTL-NPGDVXACSA-N
MW460.48 g/mol
LogP-0.44
Rot. Bonds8

About [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 13340422) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID13340422
Molecular FormulaC23H28N2O8
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCCN(Cc1ccncc1)C(=O)C(COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C23H28N2O8/c1-2-25(12-14-8-10-24-11-9-14)21(29)16(15-6-4-3-5-7-15)13-32-23(31)20-18(27)17(26)19(28)22(30)33-20/h3-11,16-20,22,26-28,30H,2,12-13H2,1H3/t16?,17-,18-,19+,20-,22+/m0/s1
InChIKeyDZHQXKWRGWRPTL-NPGDVXACSA-N
XLogP-0.44
TPSA149.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate with MolForge

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Related Compounds

N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide;hydrochloride
CID 10125724
(2S)-N-ethyl-2-phenyl-2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 40635886
2-bromo-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
CID 107904597
N-ethyl-3-(4-methylphenyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 46995859
N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide
CID 129318654
(2S)-2-amino-N-ethyl-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61162675
2-amino-N-ethyl-N-(pyridin-4-ylmethyl)pentanamide
CID 54873793
N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 67159601
N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 564270
N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 44630282
(2S)-2-amino-N-ethyl-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 61163051
dimethyl 4-[[(3-acetyloxy-2-phenylpropanoyl)-ethylamino]methyl]benzene-1,2-dicarboxylate
CID 171990094

Frequently Asked Questions

What is the IUPAC name of [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 13340422) is [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is CCN(Cc1ccncc1)C(=O)C(COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is DZHQXKWRGWRPTL-NPGDVXACSA-N. The full InChI is InChI=1S/C23H28N2O8/c1-2-25(12-14-8-10-24-11-9-14)21(29)16(15-6-4-3-5-7-15)13-32-23(31)20-18(27)17(26)19(28)22(30)33-20/h3-11,16-20,22,26-28,30H,2,12-13H2,1H3/t16?,17-,18-,19+,20-,22+/m0/s1.
What are the key properties of [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 460.48 g/mol, XLogP of -0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 13340422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).