3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide

C54H54F2N2O14S — CID 11686731

IUPAC3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide
SMILESO=C(NC1C(O)C(SC2O[C@@H](CO)[C@H](O)[C@H](NC(=O)c3cc(OCc4ccccc4)cc(OCc4ccc(F)cc4)c3)[C@H]2O)O[C@H](CO)[C@@H]1O)c1cc(OCc2ccccc2)cc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C54H54F2N2O14S/c55-37-15-11-33(12-16-37)29-69-41-21-35(19-39(23-41)67-27-31-7-3-1-4-8-31)51(65)57-45-47(61)43(25-59)71-53(49(45)63)73-54-50(64)46(48(62)44(26-60)72-54)58-52(66)36-20-40(68-28-32-9-5-2-6-10-32)24-42(22-36)70-30-34-13-17-38(56)18-14-34/h1-24,43-50,53-54,59-64H,25-30H2,(H,57,65)(H,58,66)/t43-,44+,45-,46?,47-,48-,49+,50?,53?,54?/m0/s1
InChIKeyDESYQMYWMZOSNT-CONCRWIVSA-N
MW1025.09 g/mol
LogP4.79
Rot. Bonds20

About 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide

3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide (PubChem CID 11686731) has the molecular formula C54H54F2N2O14S and a molecular weight of 1025.09 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide
PubChem CID11686731
Molecular FormulaC54H54F2N2O14S
Molecular Weight1025.09 g/mol
Exact Mass1024.33
IUPAC Name3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide
SMILESO=C(NC1C(O)C(SC2O[C@@H](CO)[C@H](O)[C@H](NC(=O)c3cc(OCc4ccccc4)cc(OCc4ccc(F)cc4)c3)[C@H]2O)O[C@H](CO)[C@@H]1O)c1cc(OCc2ccccc2)cc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C54H54F2N2O14S/c55-37-15-11-33(12-16-37)29-69-41-21-35(19-39(23-41)67-27-31-7-3-1-4-8-31)51(65)57-45-47(61)43(25-59)71-53(49(45)63)73-54-50(64)46(48(62)44(26-60)72-54)58-52(66)36-20-40(68-28-32-9-5-2-6-10-32)24-42(22-36)70-30-34-13-17-38(56)18-14-34/h1-24,43-50,53-54,59-64H,25-30H2,(H,57,65)(H,58,66)/t43-,44+,45-,46?,47-,48-,49+,50?,53?,54?/m0/s1
InChIKeyDESYQMYWMZOSNT-CONCRWIVSA-N
XLogP4.79
TPSA234.96 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.09
LogP ≤ 54.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide with MolForge

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Related Compounds

N-[(2R,3R,5S)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-phenacyloxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 58288870
4-tert-butyl-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[(4-tert-butylbenzoyl)amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 11563783
N-(2-hydroxyethyl)-3,5-bis(phenylmethoxy)benzamide
CID 171338561
N-(4-hydroxycyclohexyl)-3-phenylmethoxybenzamide
CID 17447563
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
3-[(4-fluorophenyl)methoxy]-5-hydroxy-N-methylbenzamide
CID 144990998
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
3-fluoro-5-phenylmethoxybenzamide
CID 155798135
3,5-bis(phenylmethoxy)benzoate
CID 6986896

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide?
The IUPAC name of 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide (CID 11686731) is 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide?
The canonical SMILES for 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide is O=C(NC1C(O)C(SC2O[C@@H](CO)[C@H](O)[C@H](NC(=O)c3cc(OCc4ccccc4)cc(OCc4ccc(F)cc4)c3)[C@H]2O)O[C@H](CO)[C@@H]1O)c1cc(OCc2ccccc2)cc(OCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide?
The InChIKey is DESYQMYWMZOSNT-CONCRWIVSA-N. The full InChI is InChI=1S/C54H54F2N2O14S/c55-37-15-11-33(12-16-37)29-69-41-21-35(19-39(23-41)67-27-31-7-3-1-4-8-31)51(65)57-45-47(61)43(25-59)71-53(49(45)63)73-54-50(64)46(48(62)44(26-60)72-54)58-52(66)36-20-40(68-28-32-9-5-2-6-10-32)24-42(22-36)70-30-34-13-17-38(56)18-14-34/h1-24,43-50,53-54,59-64H,25-30H2,(H,57,65)(H,58,66)/t43-,44+,45-,46?,47-,48-,49+,50?,53?,54?/m0/s1.
What are the key properties of 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide?
3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide has a molecular weight of 1025.09 g/mol, XLogP of 4.79, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methoxy]-N-[(5R,6R)-2-[(3R,4S,5R,6S)-4-[[3-[(4-fluorophenyl)methoxy]-5-phenylmethoxybenzoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-5-phenylmethoxybenzamide is sourced from PubChem (CID 11686731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).