N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide

C26H44N4O7S — CID 162361265

About N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide

N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide (PubChem CID 162361265) has the molecular formula C26H44N4O7S and a molecular weight of 556.73 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide
• PubChem CID: 162361265
• Molecular Formula: C26H44N4O7S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.29
• IUPAC Name: N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide
• SMILES: CCC(C)(OCC(=O)C(C)(C)O[C@H](COc1nsnc1N1CCOCC1)CN(C(C)=O)C(C)(C)C)C(C)=O
• InChI: InChI=1S/C26H44N4O7S/c1-10-26(9,18(2)31)36-17-21(33)25(7,8)37-20(15-30(19(3)32)24(4,5)6)16-35-23-22(27-38-28-23)29-11-13-34-14-12-29/h20H,10-17H2,1-9H3/t20-,26?/m0/s1
• InChIKey: BLKLYRIIEIYVAX-DQUNLGLBSA-N
• XLogP: 2.91
• TPSA: 120.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide?

The IUPAC name of N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide (CID 162361265) is N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide.

What is the SMILES notation for N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide?

The canonical SMILES for N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide is CCC(C)(OCC(=O)C(C)(C)O[C@H](COc1nsnc1N1CCOCC1)CN(C(C)=O)C(C)(C)C)C(C)=O.

What is the InChIKey of N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide?

The InChIKey is BLKLYRIIEIYVAX-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H44N4O7S/c1-10-26(9,18(2)31)36-17-21(33)25(7,8)37-20(15-30(19(3)32)24(4,5)6)16-35-23-22(27-38-28-23)29-11-13-34-14-12-29/h20H,10-17H2,1-9H3/t20-,26?/m0/s1.

What are the key properties of N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide?

N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide has a molecular weight of 556.73 g/mol, XLogP of 2.91, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(2S)-2-[2-methyl-4-(3-methyl-2-oxopentan-3-yl)oxy-3-oxobutan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide is sourced from PubChem (CID 162361265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).