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

C36H60FN5O10 — CID 59036448

About 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

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 (PubChem CID 59036448) has the molecular formula C36H60FN5O10 and a molecular weight of 741.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59036448
• Molecular Formula: C36H60FN5O10
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.43
• IUPAC Name: 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
• SMILES: CCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)CF)[C@@H](C)[C@H](C)[C@H]3NC(C)=O)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
• InChI: InChI=1S/C36H60FN5O10/c1-11-49-36(48)33-30(42-24(10)44)21(7)19(5)27(52-33)15-39-34(46)31-22(8)16(2)17(3)26(50-31)14-40-35(47)32-29(41-23(9)43)20(6)18(4)25(51-32)13-38-28(45)12-37/h16-22,25-27,29-33H,11-15H2,1-10H3,(H,38,45)(H,39,46)(H,40,47)(H,41,43)(H,42,44)/t16-,17-,18-,19-,20-,21-,22+,25+,26+,27+,29+,30+,31+,32+,33+/m0/s1
• InChIKey: MNRMGLVYACYTJB-FRUWQHAZSA-N
• XLogP: 0.63
• TPSA: 199.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.90
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)CF)[C@@H](C)[C@H](C)[C@H]3NC(C)=O)[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-[[[(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?

The InChIKey is MNRMGLVYACYTJB-FRUWQHAZSA-N. The full InChI is InChI=1S/C36H60FN5O10/c1-11-49-36(48)33-30(42-24(10)44)21(7)19(5)27(52-33)15-39-34(46)31-22(8)16(2)17(3)26(50-31)14-40-35(47)32-29(41-23(9)43)20(6)18(4)25(51-32)13-38-28(45)12-37/h16-22,25-27,29-33H,11-15H2,1-10H3,(H,38,45)(H,39,46)(H,40,47)(H,41,43)(H,42,44)/t16-,17-,18-,19-,20-,21-,22+,25+,26+,27+,29+,30+,31+,32+,33+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 741.90 g/mol, XLogP of 0.63, 13 rotatable bonds, 5 hydrogen bond donors, and 10 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-[[[(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 is sourced from PubChem (CID 59036448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).