(2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one

C25H44N4O6S — CID 166812232

About (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one

(2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one (PubChem CID 166812232) has the molecular formula C25H44N4O6S and a molecular weight of 528.72 g/mol. Its IUPAC name is (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one.

Molecular Properties

• Compound Name: (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one
• PubChem CID: 166812232
• Molecular Formula: C25H44N4O6S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.30
• IUPAC Name: (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one
• SMILES: CCC(O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1)C(=O)[C@@H](C)OC(C)(CC)C(C)=O
• InChI: InChI=1S/C25H44N4O6S/c1-9-20(21(31)17(3)35-25(8,10-2)18(4)30)34-19(15-26-24(5,6)7)16-33-23-22(27-36-28-23)29-11-13-32-14-12-29/h17,19-20,26H,9-16H2,1-8H3/t17-,19+,20?,25?/m1/s1
• InChIKey: DPUPXVLPCADLSE-DTGKITTISA-N
• XLogP: 3.04
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one?

The IUPAC name of (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one (CID 166812232) is (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one.

What is the SMILES notation for (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one?

The canonical SMILES for (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one is CCC(O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1)C(=O)[C@@H](C)OC(C)(CC)C(C)=O.

What is the InChIKey of (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one?

The InChIKey is DPUPXVLPCADLSE-DTGKITTISA-N. The full InChI is InChI=1S/C25H44N4O6S/c1-9-20(21(31)17(3)35-25(8,10-2)18(4)30)34-19(15-26-24(5,6)7)16-33-23-22(27-36-28-23)29-11-13-32-14-12-29/h17,19-20,26H,9-16H2,1-8H3/t17-,19+,20?,25?/m1/s1.

What are the key properties of (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one?

(2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one has a molecular weight of 528.72 g/mol, XLogP of 3.04, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-2-(3-methyl-2-oxopentan-3-yl)oxyhexan-3-one is sourced from PubChem (CID 166812232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).