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

C26H29ClF3N3O5 — CID 162369437

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

(2R)-2-[[2-(2-chlorophenyl)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 162369437) has the molecular formula C26H29ClF3N3O5 and a molecular weight of 555.98 g/mol. Its IUPAC name is (2R)-2-[[2-(2-chlorophenyl)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: (2R)-2-[[2-(2-chlorophenyl)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: 162369437
• Molecular Formula: C26H29ClF3N3O5
• Molecular Weight: 555.98 g/mol
• Exact Mass: 555.17
• IUPAC Name: (2R)-2-[[2-(2-chlorophenyl)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)Cc2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C26H29ClF3N3O5/c1-14(2)21(23(35)26(28,29)30)32-25(37)22(16-9-11-18(38-4)12-10-16)33-24(36)15(3)31-20(34)13-17-7-5-6-8-19(17)27/h5-12,14-15,21-22H,13H2,1-4H3,(H,31,34)(H,32,37)(H,33,36)/t15-,21+,22+/m1/s1
• InChIKey: GGJWQYLHFOLKHD-YDFBLROQSA-N
• XLogP: 3.53
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.98
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-chlorophenyl)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 (2R)-2-[[2-(2-chlorophenyl)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 162369437) is (2R)-2-[[2-(2-chlorophenyl)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 (2R)-2-[[2-(2-chlorophenyl)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 (2R)-2-[[2-(2-chlorophenyl)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)Cc2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of (2R)-2-[[2-(2-chlorophenyl)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 GGJWQYLHFOLKHD-YDFBLROQSA-N. The full InChI is InChI=1S/C26H29ClF3N3O5/c1-14(2)21(23(35)26(28,29)30)32-25(37)22(16-9-11-18(38-4)12-10-16)33-24(36)15(3)31-20(34)13-17-7-5-6-8-19(17)27/h5-12,14-15,21-22H,13H2,1-4H3,(H,31,34)(H,32,37)(H,33,36)/t15-,21+,22+/m1/s1.

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

(2R)-2-[[2-(2-chlorophenyl)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 555.98 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(2-chlorophenyl)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 162369437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).