ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate

C25H42FN3O7 — CID 59036455

IUPACethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)CF)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C25H42FN3O7/c1-8-34-25(33)23-21(29-17(7)30)15(5)14(4)19(36-23)11-28-24(32)22-16(6)12(2)13(3)18(35-22)10-27-20(31)9-26/h12-16,18-19,21-23H,8-11H2,1-7H3,(H,27,31)(H,28,32)(H,29,30)/t12-,13-,14-,15-,16+,18+,19+,21+,22+,23+/m0/s1
InChIKeyOXYJSMQCSDDTJI-GUDVULQESA-N
MW515.62 g/mol
LogP0.97
Rot. Bonds9

About ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate

ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate (PubChem CID 59036455) has the molecular formula C25H42FN3O7 and a molecular weight of 515.62 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
PubChem CID59036455
Molecular FormulaC25H42FN3O7
Molecular Weight515.62 g/mol
Exact Mass515.30
IUPAC Nameethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)CF)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C25H42FN3O7/c1-8-34-25(33)23-21(29-17(7)30)15(5)14(4)19(36-23)11-28-24(32)22-16(6)12(2)13(3)18(35-22)10-27-20(31)9-26/h12-16,18-19,21-23H,8-11H2,1-7H3,(H,27,31)(H,28,32)(H,29,30)/t12-,13-,14-,15-,16+,18+,19+,21+,22+,23+/m0/s1
InChIKeyOXYJSMQCSDDTJI-GUDVULQESA-N
XLogP0.97
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl) (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54506927
(2R,3R,4S,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036339
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
CID 59036374
(2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036389
(2R,3S,4R,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036399
(2R,3R,4R,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036402
(2R,3R,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036442
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[(2-fluoroacetyl)amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
CID 59036448
(2R,3R,4S,5S,6S)-3-acetamido-6-[[(2-fluoroacetyl)amino]methyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036460
(2R,3R,4S,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036488
(2R,3S,4S,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036504
(2R,3S,4S,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036507

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate (CID 59036455) is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)CF)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)[C@H]1NC(C)=O.
What is the InChIKey of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is OXYJSMQCSDDTJI-GUDVULQESA-N. The full InChI is InChI=1S/C25H42FN3O7/c1-8-34-25(33)23-21(29-17(7)30)15(5)14(4)19(36-23)11-28-24(32)22-16(6)12(2)13(3)18(35-22)10-27-20(31)9-26/h12-16,18-19,21-23H,8-11H2,1-7H3,(H,27,31)(H,28,32)(H,29,30)/t12-,13-,14-,15-,16+,18+,19+,21+,22+,23+/m0/s1.
What are the key properties of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 515.62 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 59036455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).