5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C26H29ClF3N3O7S — CID 20651060

About 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 20651060) has the molecular formula C26H29ClF3N3O7S and a molecular weight of 620.05 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 20651060
• Molecular Formula: C26H29ClF3N3O7S
• Molecular Weight: 620.05 g/mol
• Exact Mass: 619.14
• IUPAC Name: 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: COc1ccc(OC)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CSc2ncc(C(F)(F)F)cc2Cl)C(C)C)c1
• InChI: InChI=1S/C26H29ClF3N3O7S/c1-13(2)23(33-21(35)8-14-7-16(39-3)5-6-20(14)40-4)24(38)32-18(10-22(36)37)19(34)12-41-25-17(27)9-15(11-31-25)26(28,29)30/h5-7,9,11,13,18,23H,8,10,12H2,1-4H3,(H,32,38)(H,33,35)(H,36,37)
• InChIKey: HJPTYCGGYXOBEZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 143.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.05
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 20651060) is 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is COc1ccc(OC)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CSc2ncc(C(F)(F)F)cc2Cl)C(C)C)c1.

What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is HJPTYCGGYXOBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O7S/c1-13(2)23(33-21(35)8-14-7-16(39-3)5-6-20(14)40-4)24(38)32-18(10-22(36)37)19(34)12-41-25-17(27)9-15(11-31-25)26(28,29)30/h5-7,9,11,13,18,23H,8,10,12H2,1-4H3,(H,32,38)(H,33,35)(H,36,37).

What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 620.05 g/mol, XLogP of 3.78, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-[[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20651060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).