3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C27H37ClN4O7 — CID 89108823

About 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89108823) has the molecular formula C27H37ClN4O7 and a molecular weight of 565.07 g/mol. Its IUPAC name is 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 89108823
• Molecular Formula: C27H37ClN4O7
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.24
• IUPAC Name: 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCC(=O)Nc1ccc(C(=O)NC(C(=O)N2C(CC)CCC2C(=O)NC(C=O)CC(=O)O)C(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C27H37ClN4O7/c1-6-17-9-11-20(25(38)30-16(14-33)13-22(35)36)32(17)26(39)23(27(3,4)5)31-24(37)18-10-8-15(12-19(18)28)29-21(34)7-2/h8,10,12,14,16-17,20,23H,6-7,9,11,13H2,1-5H3,(H,29,34)(H,30,38)(H,31,37)(H,35,36)
• InChIKey: IYTJVQQJHFIBRX-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 161.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 89108823) is 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CCC(=O)Nc1ccc(C(=O)NC(C(=O)N2C(CC)CCC2C(=O)NC(C=O)CC(=O)O)C(C)(C)C)c(Cl)c1.

What is the InChIKey of 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is IYTJVQQJHFIBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O7/c1-6-17-9-11-20(25(38)30-16(14-33)13-22(35)36)32(17)26(39)23(27(3,4)5)31-24(37)18-10-8-15(12-19(18)28)29-21(34)7-2/h8,10,12,14,16-17,20,23H,6-7,9,11,13H2,1-5H3,(H,29,34)(H,30,38)(H,31,37)(H,35,36).

What are the key properties of 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 565.07 g/mol, XLogP of 2.76, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89108823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).