(2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H30N4O10S — CID 125404591

About (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 125404591) has the molecular formula C28H30N4O10S and a molecular weight of 614.63 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 125404591
• Molecular Formula: C28H30N4O10S
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.17
• IUPAC Name: (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: Nc1nc(CC(=O)Nc2ccc(CCN(CC(=O)c3ccccc3)C(=O)O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cs1
• InChI: InChI=1S/C28H30N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,21-24,26,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t21-,22-,23+,24-,26-/m1/s1
• InChIKey: KGQGNAYBJXXZGU-HROMDODWSA-N
• XLogP: 0.66
• TPSA: 221.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 125404591) is (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is Nc1nc(CC(=O)Nc2ccc(CCN(CC(=O)c3ccccc3)C(=O)O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cs1.

What is the InChIKey of (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KGQGNAYBJXXZGU-HROMDODWSA-N. The full InChI is InChI=1S/C28H30N4O10S/c29-27-31-18(14-43-27)12-20(34)30-17-8-6-15(7-9-17)10-11-32(13-19(33)16-4-2-1-3-5-16)28(40)42-26-23(37)21(35)22(36)24(41-26)25(38)39/h1-9,14,21-24,26,35-37H,10-13H2,(H2,29,31)(H,30,34)(H,38,39)/t21-,22-,23+,24-,26-/m1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 614.63 g/mol, XLogP of 0.66, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-6-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl-phenacylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 125404591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).