[(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate

C29H34FN3O9 — CID 10918980

IUPAC[(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate
SMILESCO[C@H]1O[C@H](CF)[C@@H](OC(=O)Cc2ccc(NC(C)=O)cc2)[C@H](OC(=O)Cc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C29H34FN3O9/c1-16(34)31-21-9-5-19(6-10-21)13-24(37)41-27-23(15-30)40-29(39-4)26(33-18(3)36)28(27)42-25(38)14-20-7-11-22(12-8-20)32-17(2)35/h5-12,23,26-29H,13-15H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/t23-,26-,27-,28-,29+/m1/s1
InChIKeyYQSGNVDVYFPPCQ-VVTJRAGWSA-N
MW587.60 g/mol
LogP2.06
Rot. Bonds11

About [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate

[(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate (PubChem CID 10918980) has the molecular formula C29H34FN3O9 and a molecular weight of 587.60 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate
PubChem CID10918980
Molecular FormulaC29H34FN3O9
Molecular Weight587.60 g/mol
Exact Mass587.23
IUPAC Name[(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate
SMILESCO[C@H]1O[C@H](CF)[C@@H](OC(=O)Cc2ccc(NC(C)=O)cc2)[C@H](OC(=O)Cc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C29H34FN3O9/c1-16(34)31-21-9-5-19(6-10-21)13-24(37)41-27-23(15-30)40-29(39-4)26(33-18(3)36)28(27)42-25(38)14-20-7-11-22(12-8-20)32-17(2)35/h5-12,23,26-29H,13-15H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/t23-,26-,27-,28-,29+/m1/s1
InChIKeyYQSGNVDVYFPPCQ-VVTJRAGWSA-N
XLogP2.06
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6S)-5-acetamido-2-(fluoromethyl)-3-hydroxy-6-methoxyoxan-4-yl] 2-(4-acetamidophenyl)acetate
CID 10873335
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(3R)-2-oxooxolan-3-yl] 2-(4-acetamidophenyl)acetate
CID 8608213
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11155323
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
N-[[(2R,3S,4S,5R)-3-acetamido-4,5,6-trimethoxyoxan-2-yl]methyl]acetamide
CID 22214877
N-[(2S,3R,4S,5S,6S)-5-hydroxy-2,4-dimethoxy-6-(methoxymethyl)oxan-3-yl]acetamide
CID 11891134
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate (CID 10918980) is [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate is CO[C@H]1O[C@H](CF)[C@@H](OC(=O)Cc2ccc(NC(C)=O)cc2)[C@H](OC(=O)Cc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate?
The InChIKey is YQSGNVDVYFPPCQ-VVTJRAGWSA-N. The full InChI is InChI=1S/C29H34FN3O9/c1-16(34)31-21-9-5-19(6-10-21)13-24(37)41-27-23(15-30)40-29(39-4)26(33-18(3)36)28(27)42-25(38)14-20-7-11-22(12-8-20)32-17(2)35/h5-12,23,26-29H,13-15H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/t23-,26-,27-,28-,29+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate?
[(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate has a molecular weight of 587.60 g/mol, XLogP of 2.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-5-acetamido-4-[2-(4-acetamidophenyl)acetyl]oxy-2-(fluoromethyl)-6-methoxyoxan-3-yl] 2-(4-acetamidophenyl)acetate is sourced from PubChem (CID 10918980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).