2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide

C20H29FN2O5 — CID 40777875

IUPAC2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H29FN2O5/c1-3-13(4-2)20(27)23-11-16-19(26)18(25)15(28-16)9-17(24)22-10-12-5-7-14(21)8-6-12/h5-8,13,15-16,18-19,25-26H,3-4,9-11H2,1-2H3,(H,22,24)(H,23,27)/t15-,16+,18-,19+/m0/s1
InChIKeyVLZHYTDIYPNEII-OGWHTMIXSA-N
MW396.46 g/mol
LogP0.87
Rot. Bonds9

About 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide

2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide (PubChem CID 40777875) has the molecular formula C20H29FN2O5 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
PubChem CID40777875
Molecular FormulaC20H29FN2O5
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H29FN2O5/c1-3-13(4-2)20(27)23-11-16-19(26)18(25)15(28-16)9-17(24)22-10-12-5-7-14(21)8-6-12/h5-8,13,15-16,18-19,25-26H,3-4,9-11H2,1-2H3,(H,22,24)(H,23,27)/t15-,16+,18-,19+/m0/s1
InChIKeyVLZHYTDIYPNEII-OGWHTMIXSA-N
XLogP0.87
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide
CID 66555198
(2R,3S,4R,5R)-N-benzyl-5-[[[(3R,4S,5S)-3-hydroxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]methyl]-3,4-dimethoxyoxolane-2-carboxamide
CID 71720000
2-[(3aR,4S,6R,6aS)-4-[(benzylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(2R)-2-hydroxypropyl]acetamide
CID 46888141
N-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide
CID 75536579
N-benzyl-2,3,4,5,6-pentahydroxy-hexanamide
CID 226313
N-(((2R,3S,4R)-4-amino-3-hydroxytetrahydrofuran-2-yl)methyl)-4-fluorobenzamide
CID 77059071
(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 10426919
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 25390172
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390179
N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
CID 25390190
N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
CID 25390297
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(prop-2-ynylamino)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 25390318

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
The IUPAC name of 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide (CID 40777875) is 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
The canonical SMILES for 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide is CCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
The InChIKey is VLZHYTDIYPNEII-OGWHTMIXSA-N. The full InChI is InChI=1S/C20H29FN2O5/c1-3-13(4-2)20(27)23-11-16-19(26)18(25)15(28-16)9-17(24)22-10-12-5-7-14(21)8-6-12/h5-8,13,15-16,18-19,25-26H,3-4,9-11H2,1-2H3,(H,22,24)(H,23,27)/t15-,16+,18-,19+/m0/s1.
What are the key properties of 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide?
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide has a molecular weight of 396.46 g/mol, XLogP of 0.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 40777875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).