acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

C27H25ClF3N3O5 — CID 174397978

About acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (PubChem CID 174397978) has the molecular formula C27H25ClF3N3O5 and a molecular weight of 563.96 g/mol. Its IUPAC name is acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

Molecular Properties

• Compound Name: acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• PubChem CID: 174397978
• Molecular Formula: C27H25ClF3N3O5
• Molecular Weight: 563.96 g/mol
• Exact Mass: 563.14
• IUPAC Name: acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
• SMILES: CC(=O)OC(=O)[C@H](Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1CN
• InChI: InChI=1S/C27H25ClF3N3O5/c1-14-11-21(27(29,30)31)34(3)25(37)22(14)17-9-7-16(8-10-17)12-20(26(38)39-15(2)35)33-24(36)23-18(13-32)5-4-6-19(23)28/h4-11,20H,12-13,32H2,1-3H3,(H,33,36)/t20-/m0/s1
• InChIKey: WWIUDPKJXAWGGA-FQEVSTJZSA-N
• XLogP: 3.92
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.96
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The IUPAC name of acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (CID 174397978) is acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

What is the SMILES notation for acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The canonical SMILES for acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is CC(=O)OC(=O)[C@H](Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1CN.

What is the InChIKey of acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

The InChIKey is WWIUDPKJXAWGGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25ClF3N3O5/c1-14-11-21(27(29,30)31)34(3)25(37)22(14)17-9-7-16(8-10-17)12-20(26(38)39-15(2)35)33-24(36)23-18(13-32)5-4-6-19(23)28/h4-11,20H,12-13,32H2,1-3H3,(H,33,36)/t20-/m0/s1.

What are the key properties of acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?

acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate has a molecular weight of 563.96 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 174397978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).