methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate

C24H17Cl2N3O6 — CID 58915052

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate (PubChem CID 58915052) has the molecular formula C24H17Cl2N3O6 and a molecular weight of 514.32 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate
• PubChem CID: 58915052
• Molecular Formula: C24H17Cl2N3O6
• Molecular Weight: 514.32 g/mol
• Exact Mass: 513.05
• IUPAC Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(N2C(=O)c3cccc(=O)n3C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C24H17Cl2N3O6/c1-35-23(33)17(27-21(31)20-15(25)4-2-5-16(20)26)12-13-8-10-14(11-9-13)28-22(32)18-6-3-7-19(30)29(18)24(28)34/h2-11,17H,12H2,1H3,(H,27,31)/t17-/m0/s1
• InChIKey: FPKJTMKOUTVJLD-KRWDZBQOSA-N
• XLogP: 3.30
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.32
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate (CID 58915052) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(N2C(=O)c3cccc(=O)n3C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate?

The InChIKey is FPKJTMKOUTVJLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H17Cl2N3O6/c1-35-23(33)17(27-21(31)20-15(25)4-2-5-16(20)26)12-13-8-10-14(11-9-13)28-22(32)18-6-3-7-19(30)29(18)24(28)34/h2-11,17H,12H2,1H3,(H,27,31)/t17-/m0/s1.

What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate?

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate has a molecular weight of 514.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate is sourced from PubChem (CID 58915052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).