3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C22H25ClF2N4O8 — CID 18623678

About 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18623678) has the molecular formula C22H25ClF2N4O8 and a molecular weight of 546.91 g/mol. Its IUPAC name is 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 18623678
• Molecular Formula: C22H25ClF2N4O8
• Molecular Weight: 546.91 g/mol
• Exact Mass: 546.13
• IUPAC Name: 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: COc1c(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC(C=O)CC(=O)O)ccc(NC(C)=O)c1Cl
• InChI: InChI=1S/C22H25ClF2N4O8/c1-10(26-19(34)13-4-5-14(27-11(2)31)17(23)18(13)37-3)21(36)29-9-22(24,25)7-15(29)20(35)28-12(8-30)6-16(32)33/h4-5,8,10,12,15H,6-7,9H2,1-3H3,(H,26,34)(H,27,31)(H,28,35)(H,32,33)
• InChIKey: KGKUUUDSPBBNNU-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.91
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18623678) is 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is COc1c(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC(C=O)CC(=O)O)ccc(NC(C)=O)c1Cl.

What is the InChIKey of 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is KGKUUUDSPBBNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N4O8/c1-10(26-19(34)13-4-5-14(27-11(2)31)17(23)18(13)37-3)21(36)29-9-22(24,25)7-15(29)20(35)28-12(8-30)6-16(32)33/h4-5,8,10,12,15H,6-7,9H2,1-3H3,(H,26,34)(H,27,31)(H,28,35)(H,32,33).

What are the key properties of 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 546.91 g/mol, XLogP of 0.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-[(4-acetamido-3-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18623678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).