(2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

C31H38F3N3O5 — CID 145361247

About (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

(2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (PubChem CID 145361247) has the molecular formula C31H38F3N3O5 and a molecular weight of 589.66 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
• PubChem CID: 145361247
• Molecular Formula: C31H38F3N3O5
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.28
• IUPAC Name: (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
• SMILES: COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)[C@@H](c2ccc(C)cc2)C2CCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C31H38F3N3O5/c1-17(2)25(27(38)31(32,33)34)36-30(41)26(22-13-15-23(42-5)16-14-22)37-28(39)19(4)35-29(40)24(20-7-6-8-20)21-11-9-18(3)10-12-21/h9-17,19-20,24-26H,6-8H2,1-5H3,(H,35,40)(H,36,41)(H,37,39)/t19-,24+,25-,26-/m0/s1
• InChIKey: DNSGWFGNVYZGBT-JYVYKJRCSA-N
• XLogP: 4.52
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?

The IUPAC name of (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (CID 145361247) is (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)[C@@H](c2ccc(C)cc2)C2CCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?

The InChIKey is DNSGWFGNVYZGBT-JYVYKJRCSA-N. The full InChI is InChI=1S/C31H38F3N3O5/c1-17(2)25(27(38)31(32,33)34)36-30(41)26(22-13-15-23(42-5)16-14-22)37-28(39)19(4)35-29(40)24(20-7-6-8-20)21-11-9-18(3)10-12-21/h9-17,19-20,24-26H,6-8H2,1-5H3,(H,35,40)(H,36,41)(H,37,39)/t19-,24+,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?

(2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide has a molecular weight of 589.66 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-cyclobutyl-2-(4-methylphenyl)acetyl]amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 145361247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).