N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide

C26H40FNO4 — CID 58123196

IUPACN-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide
SMILESCC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)CC
InChIInChI=1S/C26H40FNO4/c1-6-8-14-22(27)23(28-25(29)7-2)16-31-26-20(5)18(3)19(4)24(32-26)17-30-15-21-12-10-9-11-13-21/h8-14,18-20,22-24,26H,6-7,15-17H2,1-5H3,(H,28,29)/b14-8+/t18-,19+,20?,22+,23-,24?,26+/m0/s1
InChIKeyNTMNTDSKXDHIEA-MRIBJTSGSA-N
MW449.61 g/mol
LogP5.05
Rot. Bonds12

About N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide

N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide (PubChem CID 58123196) has the molecular formula C26H40FNO4 and a molecular weight of 449.61 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide
PubChem CID58123196
Molecular FormulaC26H40FNO4
Molecular Weight449.61 g/mol
Exact Mass449.29
IUPAC NameN-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide
SMILESCC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)CC
InChIInChI=1S/C26H40FNO4/c1-6-8-14-22(27)23(28-25(29)7-2)16-31-26-20(5)18(3)19(4)24(32-26)17-30-15-21-12-10-9-11-13-21/h8-14,18-20,22-24,26H,6-7,15-17H2,1-5H3,(H,28,29)/b14-8+/t18-,19+,20?,22+,23-,24?,26+/m0/s1
InChIKeyNTMNTDSKXDHIEA-MRIBJTSGSA-N
XLogP5.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
2-amino-N-[(2S,4R,5R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]acetamide
CID 44452352
2-fluorobenzyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
CID 6617426
Bn-Bac
CID 156582322
Bn-DAT
CID 156582323
Bn-FucNAc
CID 156582324
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 291600
N-[5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14017623
N-[(1R)-1-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 134831716
N-[(2S,4R,5R,6R)-5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 134934033
2,2,2-trifluoro-N-[(3S,4R,6S)-6-methoxy-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]acetamide
CID 135018708
[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019005

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide?
The IUPAC name of N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide (CID 58123196) is N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide.
What is the SMILES notation for N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide?
The canonical SMILES for N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide is CC/C=C/[C@@H](F)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)CC.
What is the InChIKey of N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide?
The InChIKey is NTMNTDSKXDHIEA-MRIBJTSGSA-N. The full InChI is InChI=1S/C26H40FNO4/c1-6-8-14-22(27)23(28-25(29)7-2)16-31-26-20(5)18(3)19(4)24(32-26)17-30-15-21-12-10-9-11-13-21/h8-14,18-20,22-24,26H,6-7,15-17H2,1-5H3,(H,28,29)/b14-8+/t18-,19+,20?,22+,23-,24?,26+/m0/s1.
What are the key properties of N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide?
N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide has a molecular weight of 449.61 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]propanamide is sourced from PubChem (CID 58123196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).