6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H32N4O8S — CID 155886041

About 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 155886041) has the molecular formula C27H32N4O8S and a molecular weight of 572.64 g/mol. Its IUPAC name is 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 155886041
• Molecular Formula: C27H32N4O8S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.19
• IUPAC Name: 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: Nc1nc(CC(=O)Nc2ccc(CCNCC(OC3OC(C(=O)O)C(O)C(O)C3O)c3ccccc3)cc2)cs1
• InChI: InChI=1S/C27H32N4O8S/c28-27-31-18(14-40-27)12-20(32)30-17-8-6-15(7-9-17)10-11-29-13-19(16-4-2-1-3-5-16)38-26-23(35)21(33)22(34)24(39-26)25(36)37/h1-9,14,19,21-24,26,29,33-35H,10-13H2,(H2,28,31)(H,30,32)(H,36,37)
• InChIKey: SKLQDOWMJNKLOR-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 196.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 155886041) is 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Nc1nc(CC(=O)Nc2ccc(CCNCC(OC3OC(C(=O)O)C(O)C(O)C3O)c3ccccc3)cc2)cs1.

What is the InChIKey of 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is SKLQDOWMJNKLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O8S/c28-27-31-18(14-40-27)12-20(32)30-17-8-6-15(7-9-17)10-11-29-13-19(16-4-2-1-3-5-16)38-26-23(35)21(33)22(34)24(39-26)25(36)37/h1-9,14,19,21-24,26,29,33-35H,10-13H2,(H2,28,31)(H,30,32)(H,36,37).

What are the key properties of 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 572.64 g/mol, XLogP of 0.69, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155886041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).